CID 245116

3,5-diamino-4-methylbenzoic acid

Structural Information

Molecular Formula
C8H10N2O2
SMILES
CC1=C(C=C(C=C1N)C(=O)O)N
InChI
InChI=1S/C8H10N2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12)
InChIKey
KNWUVCLZVAITFP-UHFFFAOYSA-N
Compound name
3,5-diamino-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

166.07423 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08151 133.8
[M+Na]+ 189.06345 142.3
[M-H]- 165.06695 136.2
[M+NH4]+ 184.10805 153.2
[M+K]+ 205.03739 139.9
[M+H-H2O]+ 149.07149 128.3
[M+HCOO]- 211.07243 157.6
[M+CH3COO]- 225.08808 182.1
[M+Na-2H]- 187.04890 137.0
[M]+ 166.07368 130.6
[M]- 166.07478 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe