CID 135423864

Nsc652044

Structural Information

Molecular Formula
C20H12N6OS
SMILES
C1=CC=C(C=C1)N\2C3=C(C(=O)NC=N3)S/C2=C(\C#N)/C4=NC5=CC=CC=C5N4
InChI
InChI=1S/C20H12N6OS/c21-10-13(17-24-14-8-4-5-9-15(14)25-17)20-26(12-6-2-1-3-7-12)18-16(28-20)19(27)23-11-22-18/h1-9,11H,(H,24,25)(H,22,23,27)/b20-13+
InChIKey
BFWKWJQXYDTOLH-DEDYPNTBSA-N
Compound name
(2E)-2-(1H-benzimidazol-2-yl)-2-(7-oxo-3-phenyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.0793 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08658 194.1
[M+Na]+ 407.06852 207.2
[M-H]- 383.07202 195.5
[M+NH4]+ 402.11312 202.1
[M+K]+ 423.04246 195.5
[M+H-H2O]+ 367.07656 178.2
[M+HCOO]- 429.07750 200.9
[M+CH3COO]- 443.09315 200.6
[M+Na-2H]- 405.05397 192.7
[M]+ 384.07875 188.8
[M]- 384.07985 188.8
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.