CID 475630

7-chloro-3-isopropyl-1-methyl-4-(3-methyl-but-2-enyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C18H25ClN2O
SMILES
CC(C)C1C(=O)N(C2=C(CN1CC=C(C)C)C=C(C=C2)Cl)C
InChI
InChI=1S/C18H25ClN2O/c1-12(2)8-9-21-11-14-10-15(19)6-7-16(14)20(5)18(22)17(21)13(3)4/h6-8,10,13,17H,9,11H2,1-5H3
InChIKey
UZXPNCNKFFENGC-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

320.16553 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.17281 170.4
[M+Na]+ 343.15475 178.3
[M-H]- 319.15825 173.1
[M+NH4]+ 338.19935 184.3
[M+K]+ 359.12869 177.2
[M+H-H2O]+ 303.16279 163.1
[M+HCOO]- 365.16373 180.6
[M+CH3COO]- 379.17938 212.7
[M+Na-2H]- 341.14020 169.3
[M]+ 320.16498 170.0
[M]- 320.16608 170.0
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