CID 9573863

Nsc365173

Structural Information

Molecular Formula
C31H28N8S
SMILES
C[N+]1=C2N(C=C1C3=CC=C(C=C3)/C=N/NC(=S)N/N=C/C4=CC=C(C=C4)C5=CN6C(=[N+]5C)C=CC=C6)C=CC=C2
InChI
InChI=1S/C31H27N8S/c1-36-27(21-38-17-5-3-7-29(36)38)25-13-9-23(10-14-25)19-32-34-31(40)35-33-20-24-11-15-26(16-12-24)28-22-39-18-6-4-8-30(39)37(28)2/h3-22H,1-2H3,(H-,34,35,40)/q+1/p+1/b32-19+,33-20+
InChIKey
QBRDIXWHOJGLQN-CRDPYYQKSA-O
Compound name
1,3-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.21576 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.22304 230.4
[M+Na]+ 567.20498 238.1
[M-H]- 543.20848 244.0
[M+NH4]+ 562.24958 235.4
[M+K]+ 583.17892 218.1
[M+H-H2O]+ 527.21302 222.8
[M+HCOO]- 589.21396 249.9
[M+CH3COO]- 603.22961 245.4
[M+Na-2H]- 565.19043 238.6
[M]+ 544.21521 233.7
[M]- 544.21631 233.7
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.