CID 45050974

3-(2-chloro-3-hydroxyphenyl)-2-cyano-2-propenoic acid

Structural Information

Molecular Formula
C10H6ClNO3
SMILES
C1=CC(=C(C(=C1)O)Cl)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C10H6ClNO3/c11-9-6(2-1-3-8(9)13)4-7(5-12)10(14)15/h1-4,13H,(H,14,15)/b7-4+
InChIKey
CAYMMDBOXZBUBV-QPJJXVBHSA-N
Compound name
(E)-3-(2-chloro-3-hydroxyphenyl)-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.00362 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.01090 147.9
[M+Na]+ 245.99284 158.8
[M-H]- 221.99634 149.3
[M+NH4]+ 241.03744 164.1
[M+K]+ 261.96678 153.5
[M+H-H2O]+ 206.00088 137.4
[M+HCOO]- 268.00182 161.0
[M+CH3COO]- 282.01747 194.2
[M+Na-2H]- 243.97829 150.0
[M]+ 223.00307 143.6
[M]- 223.00417 143.6
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.