CID 496527

Nsc692780

Structural Information

Molecular Formula
C15H18N2O4
SMILES
C1C(CN2C1C(=O)N(C3=CC=CC=C3C2=O)CCCO)O
InChI
InChI=1S/C15H18N2O4/c18-7-3-6-16-12-5-2-1-4-11(12)14(20)17-9-10(19)8-13(17)15(16)21/h1-2,4-5,10,13,18-19H,3,6-9H2
InChIKey
SUIUMRKCWLHNEG-UHFFFAOYSA-N
Compound name
8-hydroxy-5-(3-hydroxypropyl)-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

290.12665 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 165.1
[M+Na]+ 313.11587 172.2
[M-H]- 289.11937 166.8
[M+NH4]+ 308.16047 180.0
[M+K]+ 329.08981 171.4
[M+H-H2O]+ 273.12391 158.5
[M+HCOO]- 335.12485 178.9
[M+CH3COO]- 349.14050 199.5
[M+Na-2H]- 311.10132 166.3
[M]+ 290.12610 161.8
[M]- 290.12720 161.8
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.