CID 18371

5-methyl-2-nitrobenzoic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
QRRSIFNWHCKMSW-UHFFFAOYSA-N
Compound name
5-methyl-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1095
Patents

181.0375 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.044776 132.8
[M+Na]+ 204.026718 140.8
[M-H]- 180.030224 135.9
[M+NH4]+ 199.071323 151.5
[M+K]+ 220.000658 135.4
[M+H-H2O]+ 164.034760 132.2
[M+HCOO]- 226.035701 157.1
[M+CH3COO]- 240.051351 172.8
[M+Na-2H]- 202.012166 139.5
[M]+ 181.03695142 131.7
[M]- 181.03804858 131.7
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