CID 9574780

Nsc657779

Structural Information

Molecular Formula
C27H25N9S2
SMILES
CN1C(=C[N+]2=C1SC=C2)C3=CC=C(C=C3)/C=N/N/C(=N\N=C\C4=CC=C(C=C4)C5=C[N+]6=C(N5C)SC=C6)/N
InChI
InChI=1S/C27H25N9S2/c1-33-23(17-35-11-13-37-26(33)35)21-7-3-19(4-8-21)15-29-31-25(28)32-30-16-20-5-9-22(10-6-20)24-18-36-12-14-38-27(36)34(24)2/h3-18H,1-2H3,(H3,28,31,32)/q+2/b29-15+,30-16+
InChIKey
RWWKBKRTKJNYPK-CMNXJCJSSA-N
Compound name
1,2-bis[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1674 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.17468 218.5
[M+Na]+ 562.15662 229.4
[M-H]- 538.16012 235.7
[M+NH4]+ 557.20122 229.2
[M+K]+ 578.13056 213.0
[M+H-H2O]+ 522.16466 215.9
[M+HCOO]- 584.16560 240.2
[M+CH3COO]- 598.18125 243.5
[M+Na-2H]- 560.14207 224.8
[M]+ 539.16685 226.1
[M]- 539.16795 226.1
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.