CID 55154185

3-{[(4-methylpyrimidin-2-yl)amino]methyl}benzoic acid

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CC1=NC(=NC=C1)NCC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C13H13N3O2/c1-9-5-6-14-13(16-9)15-8-10-3-2-4-11(7-10)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKey
MDJFNGBAXBUZFB-UHFFFAOYSA-N
Compound name
3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.10077 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.108046 154.2
[M+Na]+ 266.089988 161.7
[M-H]- 242.093494 157.2
[M+NH4]+ 261.134593 167.8
[M+K]+ 282.063928 157.6
[M+H-H2O]+ 226.098030 145.3
[M+HCOO]- 288.098971 175.4
[M+CH3COO]- 302.114621 193.2
[M+Na-2H]- 264.075436 160.3
[M]+ 243.10022142 153.7
[M]- 243.10131858 153.7
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

No patent data available for this compound.