CID 30130

Brn 0752929

Structural Information

Molecular Formula
C13H15ClN2O2
SMILES
CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OCC
InChI
InChI=1S/C13H15ClN2O2/c1-3-16-11-6-5-9(14)7-10(11)13(18-4-2)15-8-12(16)17/h5-7H,3-4,8H2,1-2H3
InChIKey
PMQWXHSRTJFLEQ-UHFFFAOYSA-N
Compound name
7-chloro-5-ethoxy-1-ethyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.0822 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08948 153.9
[M+Na]+ 289.07142 164.0
[M-H]- 265.07492 157.2
[M+NH4]+ 284.11602 169.8
[M+K]+ 305.04536 164.0
[M+H-H2O]+ 249.07946 146.6
[M+HCOO]- 311.08040 168.8
[M+CH3COO]- 325.09605 198.2
[M+Na-2H]- 287.05687 158.9
[M]+ 266.08165 155.9
[M]- 266.08275 155.9
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