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

35
Patents

188.05858 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.065856 146.2
[M+Na]+ 211.047798 154.8
[M-H]- 187.051304 147.8
[M+NH4]+ 206.092403 162.5
[M+K]+ 227.021738 151.4
[M+H-H2O]+ 171.055840 133.8
[M+HCOO]- 233.056781 164.5
[M+CH3COO]- 247.072431 194.0
[M+Na-2H]- 209.033246 148.6
[M]+ 188.05803142 138.3
[M]- 188.05912858 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