CID 60167849

Ml323

Structural Information

Molecular Formula
C23H24N6
SMILES
CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)C
InChI
InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
InChIKey
VUIRVWPJNKZOSS-UHFFFAOYSA-N
Compound name
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

19
Patents

384.20624 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21352 195.5
[M+Na]+ 407.19546 203.0
[M-H]- 383.19896 202.1
[M+NH4]+ 402.24006 201.1
[M+K]+ 423.16940 194.7
[M+H-H2O]+ 367.20350 181.8
[M+HCOO]- 429.20444 213.1
[M+CH3COO]- 443.22009 203.6
[M+Na-2H]- 405.18091 197.4
[M]+ 384.20569 195.8
[M]- 384.20679 195.8
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