CID 462457

N-(4-methylbenzyl)-(2-pyrimidyl)amine

Structural Information

Molecular Formula
C12H13N3
SMILES
CC1=CC=C(C=C1)CNC2=NC=CC=N2
InChI
InChI=1S/C12H13N3/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12/h2-8H,9H2,1H3,(H,13,14,15)
InChIKey
PWEWIMDHNMYHKP-UHFFFAOYSA-N
Compound name
N-[(4-methylphenyl)methyl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

199.11095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.11823 143.5
[M+Na]+ 222.10017 151.1
[M-H]- 198.10367 147.4
[M+NH4]+ 217.14477 159.5
[M+K]+ 238.07411 147.1
[M+H-H2O]+ 182.10821 134.5
[M+HCOO]- 244.10915 166.9
[M+CH3COO]- 258.12480 155.9
[M+Na-2H]- 220.08562 152.6
[M]+ 199.11040 142.5
[M]- 199.11150 142.5
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