CID 496733

Nsc697774

Structural Information

Molecular Formula
C16H20N2O5
SMILES
COCN1C2=CC=CC=C2C(=O)N3CC(CC3C1=O)OCOC
InChI
InChI=1S/C16H20N2O5/c1-21-9-18-13-6-4-3-5-12(13)15(19)17-8-11(23-10-22-2)7-14(17)16(18)20/h3-6,11,14H,7-10H2,1-2H3
InChIKey
RSFBCVFKGLKMPV-UHFFFAOYSA-N
Compound name
8-(methoxymethoxy)-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

320.1372 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14448 170.3
[M+Na]+ 343.12642 177.5
[M-H]- 319.12992 174.4
[M+NH4]+ 338.17102 185.2
[M+K]+ 359.10036 178.6
[M+H-H2O]+ 303.13446 162.9
[M+HCOO]- 365.13540 186.8
[M+CH3COO]- 379.15105 208.7
[M+Na-2H]- 341.11187 172.0
[M]+ 320.13665 172.1
[M]- 320.13775 172.1
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.