CID 58575220

Methyl 4,5-diamino-2-methylbenzoate

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC1=CC(=C(C=C1C(=O)OC)N)N
InChI
InChI=1S/C9H12N2O2/c1-5-3-7(10)8(11)4-6(5)9(12)13-2/h3-4H,10-11H2,1-2H3
InChIKey
VNDHGLKOCNWSHY-UHFFFAOYSA-N
Compound name
methyl 4,5-diamino-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

180.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 138.1
[M+Na]+ 203.079088 146.6
[M-H]- 179.082594 141.7
[M+NH4]+ 198.123693 157.7
[M+K]+ 219.053028 144.9
[M+H-H2O]+ 163.087130 132.2
[M+HCOO]- 225.088071 163.0
[M+CH3COO]- 239.103721 186.9
[M+Na-2H]- 201.064536 141.2
[M]+ 180.08932142 137.0
[M]- 180.09041858 137.0
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