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: 224
Patents: 207.05316 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	208.06044	141.9
[M+Na]+	230.04238	148.2
[M-H]-	206.04588	144.3
[M+NH4]+	225.08698	159.0
[M+K]+	246.01632	142.2
[M+H-H2O]+	190.05042	140.8
[M+HCOO]-	252.05136	164.7
[M+CH3COO]-	266.06701	176.9
[M+Na-2H]-	228.02783	146.9
[M]+	207.05261	139.6
[M]-	207.05371	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe