CID 54698317

Chembl563270

Structural Information

Molecular Formula
C18H21FN4O3
SMILES
CC1(C2=NC(=C(C(=O)N2CCCN1)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C18H21FN4O3/c1-18(2)17-22-13(14(24)16(26)23(17)9-3-8-21-18)15(25)20-10-11-4-6-12(19)7-5-11/h4-7,21,24H,3,8-10H2,1-2H3,(H,20,25)
InChIKey
FLPRWHQUZWATIH-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

360.15976 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16704 183.9
[M+Na]+ 383.14898 191.2
[M-H]- 359.15248 185.5
[M+NH4]+ 378.19358 193.6
[M+K]+ 399.12292 190.3
[M+H-H2O]+ 343.15702 173.2
[M+HCOO]- 405.15796 196.5
[M+CH3COO]- 419.17361 214.0
[M+Na-2H]- 381.13443 186.4
[M]+ 360.15921 178.3
[M]- 360.16031 178.3
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