CID 16747683

602306-29-6

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
InChIKey
WJRRGYBTGDJBFX-UHFFFAOYSA-N
Compound name
4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

44
References

1550
Patents

371.1416 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.148876 188.8
[M+Na]+ 394.130818 198.5
[M-H]- 370.134324 194.8
[M+NH4]+ 389.175423 197.9
[M+K]+ 410.104758 192.3
[M+H-H2O]+ 354.138860 179.1
[M+HCOO]- 416.139801 202.9
[M+CH3COO]- 430.155451 217.7
[M+Na-2H]- 392.116266 189.4
[M]+ 371.14105142 192.9
[M]- 371.14214858 192.9
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