CID 54483188

3-(4-aminophenyl)-2-cyano-2-propenoic acid

Structural Information

Molecular Formula
C10H8N2O2
SMILES
C1=CC(=CC=C1C=C(C#N)C(=O)O)N
InChI
InChI=1S/C10H8N2O2/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5H,12H2,(H,13,14)
InChIKey
XQLMPRAIWUCQHE-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

188.05858 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.06586 146.2
[M+Na]+ 211.04780 154.8
[M-H]- 187.05130 147.8
[M+NH4]+ 206.09240 162.5
[M+K]+ 227.02174 151.4
[M+H-H2O]+ 171.05584 133.8
[M+HCOO]- 233.05678 164.5
[M+CH3COO]- 247.07243 194.0
[M+Na-2H]- 209.03325 148.6
[M]+ 188.05803 138.3
[M]- 188.05913 138.3
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

patents stripe