CID 146636

1,2,3,10,11,11a-hexahydro-7,8,11-trimethoxy-5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one

Structural Information

Molecular Formula
C15H20N2O4
SMILES
COC1C2CCCN2C(=O)C3=CC(=C(C=C3N1)OC)OC
InChI
InChI=1S/C15H20N2O4/c1-19-12-7-9-10(8-13(12)20-2)16-14(21-3)11-5-4-6-17(11)15(9)18/h7-8,11,14,16H,4-6H2,1-3H3
InChIKey
SUOOJJKNBIQLNG-UHFFFAOYSA-N
Compound name
2,3,6-trimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1423 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.149576 165.1
[M+Na]+ 315.131518 172.3
[M-H]- 291.135024 168.1
[M+NH4]+ 310.176123 180.7
[M+K]+ 331.105458 172.7
[M+H-H2O]+ 275.139560 158.2
[M+HCOO]- 337.140501 180.2
[M+CH3COO]- 351.156151 202.3
[M+Na-2H]- 313.116966 166.7
[M]+ 292.14175142 164.2
[M]- 292.14284858 164.2
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.