CID 75598

4-amino-3-methylbenzoic acid

Structural Information

Molecular Formula
C8H9NO2
SMILES
CC1=C(C=CC(=C1)C(=O)O)N
InChI
InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey
NHFKECPTBZZFBC-UHFFFAOYSA-N
Compound name
4-amino-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

1777
Patents

151.06332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 129.2
[M+Na]+ 174.052538 137.6
[M-H]- 150.056044 131.8
[M+NH4]+ 169.097143 149.5
[M+K]+ 190.026478 135.6
[M+H-H2O]+ 134.060580 124.0
[M+HCOO]- 196.061521 152.6
[M+CH3COO]- 210.077171 176.2
[M+Na-2H]- 172.037986 134.0
[M]+ 151.06277142 127.4
[M]- 151.06386858 127.4
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