CID 496729

Nsc697770

Structural Information

Molecular Formula
C14H17N3O3
SMILES
COCN1C2=C(C=C(C=C2)N)C(=O)N3CCCC3C1=O
InChI
InChI=1S/C14H17N3O3/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,2-3,6,8,15H2,1H3
InChIKey
VMDAUOKDZWEDAL-UHFFFAOYSA-N
Compound name
2-amino-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

275.12698 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.13426 161.3
[M+Na]+ 298.11620 169.0
[M-H]- 274.11970 165.3
[M+NH4]+ 293.16080 177.6
[M+K]+ 314.09014 169.0
[M+H-H2O]+ 258.12424 153.9
[M+HCOO]- 320.12518 178.5
[M+CH3COO]- 334.14083 203.3
[M+Na-2H]- 296.10165 163.2
[M]+ 275.12643 158.2
[M]- 275.12753 158.2
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.