CID 135461658

C12h8cln3o2

Structural Information

Molecular Formula
C12H8ClN3O2
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)C(=C(CCl)O)C#N
InChI
InChI=1S/C12H8ClN3O2/c13-5-10(17)8(6-14)11-15-9-4-2-1-3-7(9)12(18)16-11/h1-4,17H,5H2,(H,15,16,18)
InChIKey
OKBJRMOEUSHCKV-UHFFFAOYSA-N
Compound name
4-chloro-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.03052 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03780 157.5
[M+Na]+ 284.01974 168.5
[M-H]- 260.02324 156.0
[M+NH4]+ 279.06434 170.3
[M+K]+ 299.99368 160.9
[M+H-H2O]+ 244.02778 144.4
[M+HCOO]- 306.02872 166.7
[M+CH3COO]- 320.04437 200.4
[M+Na-2H]- 282.00519 161.4
[M]+ 261.02997 152.1
[M]- 261.03107 152.1
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.