CID 85470768

53199-85-2

Structural Information

Molecular Formula
C22H15N9S2
SMILES
C1=CC=C2C(=C1)/C(=C\3/C(=NC(=N)S3)N)/N=C2N4/C(=C/5\C(=NC(=N)S5)N)/C6=CC=CC=C6C4=N
InChI
InChI=1S/C22H15N9S2/c23-17-15(32-21(26)29-17)13-9-5-1-4-8-12(9)20(28-13)31-14(16-18(24)30-22(27)33-16)10-6-2-3-7-11(10)19(31)25/h1-8,25H,(H3,23,26,29)(H3,24,27,30)/b15-13+,16-14+,25-19?
InChIKey
AAWZQOUTDDXFPN-QXZXYOPVSA-N
Compound name
(5E)-5-[3-[(1E)-1-(4-amino-2-imino-1,3-thiazol-5-ylidene)-3-iminoisoindol-2-yl]isoindol-1-ylidene]-2-imino-1,3-thiazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.08917 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.09645 201.9
[M+Na]+ 492.07839 213.9
[M-H]- 468.08189 214.4
[M+NH4]+ 487.12299 214.7
[M+K]+ 508.05233 205.1
[M+H-H2O]+ 452.08643 198.3
[M+HCOO]- 514.08737 215.8
[M+CH3COO]- 528.10302 211.2
[M+Na-2H]- 490.06384 198.0
[M]+ 469.08862 200.3
[M]- 469.08972 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.