CID 9573907

Nsc380478

Structural Information

Molecular Formula
C34H28N8O2S2
SMILES
C[N+]1=C2SC=CN2C=C1C3=CC=C(C=C3)/C=N/NC(=O)C4=CC=C(C=C4)C(=O)N/N=C/C5=CC=C(C=C5)C6=CN7C(=[N+]6C)SC=C7
InChI
InChI=1S/C34H26N8O2S2/c1-39-29(21-41-15-17-45-33(39)41)25-7-3-23(4-8-25)19-35-37-31(43)27-11-13-28(14-12-27)32(44)38-36-20-24-5-9-26(10-6-24)30-22-42-16-18-46-34(42)40(30)2/h3-22H,1-2H3/p+2/b35-19+,36-20+
InChIKey
GLPIMPWZVZYJLT-CQFWSYKGSA-P
Compound name
1-N,4-N-bis[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.1777 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.18498 246.6
[M+Na]+ 667.16692 254.9
[M-H]- 643.17042 265.5
[M+NH4]+ 662.21152 252.1
[M+K]+ 683.14086 238.8
[M+H-H2O]+ 627.17496 244.0
[M+HCOO]- 689.17590 264.6
[M+CH3COO]- 703.19155 256.4
[M+Na-2H]- 665.15237 250.5
[M]+ 644.17715 254.9
[M]- 644.17825 254.9
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.