CID 21575

3-methyl-2-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1109
Patents

181.0375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.6
[M+Na]+ 204.02672 146.4
[M+NH4]+ 199.07132 140.9
[M+K]+ 220.00066 144.5
[M-H]- 180.03022 135.6
[M+Na-2H]- 202.01217 139.0
[M]+ 181.03695 135.7
[M]- 181.03805 135.7
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