CID 9574784

Nsc657781

Structural Information

Molecular Formula
C27H24N8S3
SMILES
CN1C2=[N+](C=C1C3=CC=C(C=C3)/C=N/NC(=S)N/N=C/C4=CC=C(C=C4)C5=C[N+]6=C(N5C)SC=C6)C=CS2
InChI
InChI=1S/C27H23N8S3/c1-32-23(17-34-11-13-37-26(32)34)21-7-3-19(4-8-21)15-28-30-25(36)31-29-16-20-5-9-22(10-6-20)24-18-35-12-14-38-27(35)33(24)2/h3-18H,1-2H3,(H-,30,31,36)/q+1/p+1/b28-15+,29-16+
InChIKey
CTTPTZMUBFYREJ-QSXCDPBRSA-O
Compound name
1,3-bis[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1286 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.13588 221.2
[M+Na]+ 579.11782 233.7
[M-H]- 555.12132 236.7
[M+NH4]+ 574.16242 231.7
[M+K]+ 595.09176 216.2
[M+H-H2O]+ 539.12586 220.9
[M+HCOO]- 601.12680 236.4
[M+CH3COO]- 615.14245 230.2
[M+Na-2H]- 577.10327 226.7
[M]+ 556.12805 228.2
[M]- 556.12915 228.2
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.