CID 146635

1,2,3,10,11,11a-hexahydro-8-chloro-11-methoxy-5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one

Structural Information

Molecular Formula
C13H15ClN2O2
SMILES
COC1C2CCCN2C(=O)C3=C(N1)C=C(C=C3)Cl
InChI
InChI=1S/C13H15ClN2O2/c1-18-12-11-3-2-6-16(11)13(17)9-5-4-8(14)7-10(9)15-12/h4-5,7,11-12,15H,2-3,6H2,1H3
InChIKey
RGPFLLYVFOXPJK-UHFFFAOYSA-N
Compound name
3-chloro-6-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0822 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08948 154.4
[M+Na]+ 289.07142 164.9
[M+NH4]+ 284.11602 162.0
[M+K]+ 305.04536 161.4
[M-H]- 265.07492 155.0
[M+Na-2H]- 287.05687 157.2
[M]+ 266.08165 156.2
[M]- 266.08275 156.2
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.