CID 235115

Alpha-methyl-4-nitrocinnamic acid

Structural Information

Molecular Formula
C10H9NO4
SMILES
CC(=CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H9NO4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3,(H,12,13)
InChIKey
AWWVCUPVXCDDHS-UHFFFAOYSA-N
Compound name
2-methyl-3-(4-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

225
Patents

207.05316 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.060436 141.9
[M+Na]+ 230.042378 148.2
[M-H]- 206.045884 144.3
[M+NH4]+ 225.086983 159.0
[M+K]+ 246.016318 142.2
[M+H-H2O]+ 190.050420 140.8
[M+HCOO]- 252.051361 164.7
[M+CH3COO]- 266.067011 176.9
[M+Na-2H]- 228.027826 146.9
[M]+ 207.05261142 139.6
[M]- 207.05370858 139.6
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.