CID 204104

Revaprazan

Structural Information

Molecular Formula
C22H23FN4
SMILES
CC1C2=CC=CC=C2CCN1C3=NC(=NC(=C3C)C)NC4=CC=C(C=C4)F
InChI
InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)
InChIKey
LECZXZOBEZITCL-UHFFFAOYSA-N
Compound name
N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

1003
Patents

362.19067 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19795 192.7
[M+Na]+ 385.17989 201.1
[M-H]- 361.18339 197.8
[M+NH4]+ 380.22449 201.8
[M+K]+ 401.15383 192.8
[M+H-H2O]+ 345.18793 179.3
[M+HCOO]- 407.18887 207.9
[M+CH3COO]- 421.20452 201.1
[M+Na-2H]- 383.16534 195.1
[M]+ 362.19012 189.6
[M]- 362.19122 189.6
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