CID 146648

116564-78-4

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CC=CC3C(N2)SC)OC
InChI
InChI=1S/C15H18N2O3S/c1-19-12-7-9-10(8-13(12)20-2)16-14(21-3)11-5-4-6-17(11)15(9)18/h4-5,7-8,11,14,16H,6H2,1-3H3
InChIKey
IEVRMJPGCYEQSC-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-6-methylsulfanyl-5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.10382 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.111096 169.4
[M+Na]+ 329.093038 177.3
[M-H]- 305.096544 172.6
[M+NH4]+ 324.137643 185.1
[M+K]+ 345.066978 176.9
[M+H-H2O]+ 289.101080 163.3
[M+HCOO]- 351.102021 180.8
[M+CH3COO]- 365.117671 179.6
[M+Na-2H]- 327.078486 169.2
[M]+ 306.10327142 170.7
[M]- 306.10436858 170.7
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.