CID 6036038

Nsc652052

Structural Information

Molecular Formula
C28H17Cl2N5OS
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=C4N(C(=C(C3C5=CC=C(C=C5)Cl)C#N)N)C(=O)/C(=C/C6=CC=C(C=C6)Cl)/S4
InChI
InChI=1S/C28H17Cl2N5OS/c29-17-9-5-15(6-10-17)13-22-27(36)35-25(32)19(14-31)23(16-7-11-18(30)12-8-16)24(28(35)37-22)26-33-20-3-1-2-4-21(20)34-26/h1-13,23H,32H2,(H,33,34)/b22-13-
InChIKey
SGSUYLGXULISEK-XKZIYDEJSA-N
Compound name
(2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0531 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.06038 241.1
[M+Na]+ 564.04232 257.8
[M-H]- 540.04582 248.1
[M+NH4]+ 559.08692 248.0
[M+K]+ 580.01626 242.8
[M+H-H2O]+ 524.05036 225.8
[M+HCOO]- 586.05130 243.7
[M+CH3COO]- 600.06695 246.7
[M+Na-2H]- 562.02777 235.4
[M]+ 541.05255 242.1
[M]- 541.05365 242.1
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.