CID 38728

40966-99-2

Structural Information

Molecular Formula
C18H17ClN2O3
SMILES
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OCCO)C3=CC=CC=C3
InChI
InChI=1S/C18H17ClN2O3/c1-21-15-8-7-13(19)11-14(15)16(12-5-3-2-4-6-12)20-17(18(21)23)24-10-9-22/h2-8,11,17,22H,9-10H2,1H3
InChIKey
PYRIRQPKPPLVMI-UHFFFAOYSA-N
Compound name
7-chloro-3-(2-hydroxyethoxy)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.09277 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.10005 177.3
[M+Na]+ 367.08199 186.9
[M-H]- 343.08549 182.3
[M+NH4]+ 362.12659 189.1
[M+K]+ 383.05593 185.6
[M+H-H2O]+ 327.09003 168.6
[M+HCOO]- 389.09097 190.6
[M+CH3COO]- 403.10662 187.5
[M+Na-2H]- 365.06744 180.7
[M]+ 344.09222 178.7
[M]- 344.09332 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.