CID 2054838

(2z)-3-[(4-chloro-3-nitrophenyl)carbamoyl]prop-2-enoic acid

Structural Information

Molecular Formula
C10H7ClN2O5
SMILES
C1=CC(=C(C=C1NC(=O)/C=C\C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C10H7ClN2O5/c11-7-2-1-6(5-8(7)13(17)18)12-9(14)3-4-10(15)16/h1-5H,(H,12,14)(H,15,16)/b4-3-
InChIKey
OZZUVTAMUUOPOJ-ARJAWSKDSA-N
Compound name
(Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.00436 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.01164 153.2
[M+Na]+ 292.99358 159.9
[M-H]- 268.99708 155.6
[M+NH4]+ 288.03818 168.3
[M+K]+ 308.96752 152.2
[M+H-H2O]+ 253.00162 152.8
[M+HCOO]- 315.00256 172.8
[M+CH3COO]- 329.01821 187.3
[M+Na-2H]- 290.97903 157.6
[M]+ 270.00381 153.2
[M]- 270.00491 153.2
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.