CID 18370

3-methyl-4-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1265
Patents

181.0375 Da
Monoisotopic Mass

2.4
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