CID 11493841

1194961-19-7

Structural Information

Molecular Formula
C18H24N6O
SMILES
CC1=CC(=CC=C1)NC2=NC(=NC=C2C(=O)N)N[C@@H]3CCCC[C@@H]3N
InChI
InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
InChIKey
NZNTWOVDIXCHHS-LSDHHAIUSA-N
Compound name
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

606
Patents

340.20117 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.20845 180.6
[M+Na]+ 363.19039 184.0
[M-H]- 339.19389 186.3
[M+NH4]+ 358.23499 189.1
[M+K]+ 379.16433 178.8
[M+H-H2O]+ 323.19843 169.5
[M+HCOO]- 385.19937 200.3
[M+CH3COO]- 399.21502 222.9
[M+Na-2H]- 361.17584 182.6
[M]+ 340.20062 172.5
[M]- 340.20172 172.5
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