CID 496731

Nsc697772

Structural Information

Molecular Formula
C14H15ClN2O3
SMILES
COCN1C2=C(C=C(C=C2)Cl)C(=O)N3CCCC3C1=O
InChI
InChI=1S/C14H15ClN2O3/c1-20-8-17-11-5-4-9(15)7-10(11)13(18)16-6-2-3-12(16)14(17)19/h4-5,7,12H,2-3,6,8H2,1H3
InChIKey
WBMYESRHCGKVIX-UHFFFAOYSA-N
Compound name
2-chloro-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07712 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08440 162.9
[M+Na]+ 317.06634 173.0
[M-H]- 293.06984 167.0
[M+NH4]+ 312.11094 180.1
[M+K]+ 333.04028 171.5
[M+H-H2O]+ 277.07438 155.9
[M+HCOO]- 339.07532 175.6
[M+CH3COO]- 353.09097 174.3
[M+Na-2H]- 315.05179 164.9
[M]+ 294.07657 163.1
[M]- 294.07767 163.1
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.