PubChemLite - 64039-41-4 (C18H30N12S6)

Structural Information

Molecular Formula

SMILES

C(C1=C(C(=C(C(=C1CSC(=N)N)CSC(=N)N)CSC(=N)N)CSC(=N)N)CSC(=N)N)SC(=N)N

InChI

InChI=1S/C18H30N12S6/c19-13(20)31-1-7-8(2-32-14(21)22)10(4-34-16(25)26)12(6-36-18(29)30)11(5-35-17(27)28)9(7)3-33-15(23)24/h1-6H2,(H3,19,20)(H3,21,22)(H3,23,24)(H3,25,26)(H3,27,28)(H3,29,30)

InChIKey

RBTMPXCELKWOBK-UHFFFAOYSA-N

Compound name

[2,3,4,5,6-pentakis(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	607.11134	264.6
[M+Na]+	629.09328	274.5
[M-H]-	605.09678	267.5
[M+NH4]+	624.13788	271.9
[M+K]+	645.06722	273.9
[M+H-H2O]+	589.10132	256.7
[M+HCOO]-	651.10226	272.2
[M+CH3COO]-	665.11791	274.9
[M+Na-2H]-	627.07873	297.7
[M]+	606.10351	319.9
[M]-	606.10461	319.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.11134

264.6

[M+Na]+

629.09328

274.5

[M-H]-

605.09678

267.5

[M+NH4]+

624.13788

271.9

[M+K]+

645.06722

273.9

[M+H-H2O]+

589.10132

256.7

[M+HCOO]-

651.10226

272.2

[M+CH3COO]-

665.11791

274.9

[M+Na-2H]-

627.07873

297.7

[M]+

606.10351

319.9

[M]-

606.10461

319.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

64039-41-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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