CID 135484989

Nsc652046

Structural Information

Molecular Formula
C17H12N6OS
SMILES
C=CCN\1C2=C(C(=O)NC=N2)S/C1=C(/C#N)\C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C17H12N6OS/c1-2-7-23-15-13(16(24)20-9-19-15)25-17(23)10(8-18)14-21-11-5-3-4-6-12(11)22-14/h2-6,9H,1,7H2,(H,21,22)(H,19,20,24)/b17-10-
InChIKey
XPTYPOFRFWEOOA-YVLHZVERSA-N
Compound name
(2Z)-2-(1H-benzimidazol-2-yl)-2-(7-oxo-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.0793 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08658 185.9
[M+Na]+ 371.06852 198.9
[M-H]- 347.07202 184.9
[M+NH4]+ 366.11312 195.6
[M+K]+ 387.04246 188.7
[M+H-H2O]+ 331.07656 170.6
[M+HCOO]- 393.07750 192.5
[M+CH3COO]- 407.09315 192.9
[M+Na-2H]- 369.05397 183.8
[M]+ 348.07875 181.3
[M]- 348.07985 181.3
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.