CID 5387778

Nsc627055

Structural Information

Molecular Formula
C10H10ClNO2
SMILES
C1=CC(=CC=C1/C(=C/C(=O)O)/CN)Cl
InChI
InChI=1S/C10H10ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-5H,6,12H2,(H,13,14)/b8-5+
InChIKey
VRKUDVQDLHQBHH-VMPITWQZSA-N
Compound name
(Z)-4-amino-3-(4-chlorophenyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.04001 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.04729 144.0
[M+Na]+ 234.02923 151.6
[M-H]- 210.03273 145.9
[M+NH4]+ 229.07383 162.4
[M+K]+ 250.00317 146.9
[M+H-H2O]+ 194.03727 139.4
[M+HCOO]- 256.03821 161.6
[M+CH3COO]- 270.05386 184.3
[M+Na-2H]- 232.01468 146.8
[M]+ 211.03946 143.3
[M]- 211.04056 143.3
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.