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]+ 307.11110 169.4
[M+Na]+ 329.09304 177.3
[M-H]- 305.09654 172.6
[M+NH4]+ 324.13764 185.1
[M+K]+ 345.06698 176.9
[M+H-H2O]+ 289.10108 163.3
[M+HCOO]- 351.10202 180.8
[M+CH3COO]- 365.11767 179.6
[M+Na-2H]- 327.07849 169.2
[M]+ 306.10327 170.7
[M]- 306.10437 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.