CID 13530897

2-(2-methyl-3-nitrophenyl)acetic acid

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey
LWIOFILTAJJDLA-UHFFFAOYSA-N
Compound name
2-(2-methyl-3-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

140
Patents

195.05316 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 137.7
[M+Na]+ 218.042378 145.3
[M-H]- 194.045884 140.6
[M+NH4]+ 213.086983 155.8
[M+K]+ 234.016318 139.7
[M+H-H2O]+ 178.050420 136.9
[M+HCOO]- 240.051361 161.7
[M+CH3COO]- 254.067011 175.9
[M+Na-2H]- 216.027826 143.9
[M]+ 195.05261142 136.9
[M]- 195.05370858 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe