CID 3056807

73840-01-4

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₃S

SMILES

C1CC2C3C(C1O2)C(=O)N(C3=O)CSC(=N)N

InChI

InChI=1S/C10H13N3O3S/c11-10(12)17-3-13-8(14)6-4-1-2-5(16-4)7(6)9(13)15/h4-7H,1-3H2,(H3,11,12)

InChIKey

FISBNWXZJFJOHG-UHFFFAOYSA-N

Compound name

(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.06776 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

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]+	256.075036	156.0
[M+Na]+	278.056978	164.2
[M-H]-	254.060484	159.4
[M+NH4]+	273.101583	178.4
[M+K]+	294.030918	162.8
[M+H-H2O]+	238.065020	153.4
[M+HCOO]-	300.065961	170.5
[M+CH3COO]-	314.081611	197.6
[M+Na-2H]-	276.042426	154.8
[M]+	255.06721142	157.4
[M]-	255.06830858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.