CID 496734

Nsc697775

Structural Information

Molecular Formula
C14H16N2O4
SMILES
COCN1C2=CC=CC=C2C(=O)N3CC(CC3C1=O)O
InChI
InChI=1S/C14H16N2O4/c1-20-8-16-11-5-3-2-4-10(11)13(18)15-7-9(17)6-12(15)14(16)19/h2-5,9,12,17H,6-8H2,1H3
InChIKey
CWLCTVUHLREKMM-UHFFFAOYSA-N
Compound name
8-hydroxy-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

276.111 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11828 159.9
[M+Na]+ 299.10022 167.8
[M-H]- 275.10372 163.1
[M+NH4]+ 294.14482 176.0
[M+K]+ 315.07416 167.8
[M+H-H2O]+ 259.10826 153.3
[M+HCOO]- 321.10920 175.5
[M+CH3COO]- 335.12485 198.8
[M+Na-2H]- 297.08567 162.0
[M]+ 276.11045 158.0
[M]- 276.11155 158.0
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.