CID 512414

9-methoxy-1-prop-2-ynyl-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C15H14N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC#C
InChI
InChI=1S/C15H14N2O2S/c1-3-7-17-8-6-16-15(18)14-13(17)11-9-10(19-2)4-5-12(11)20-14/h1,4-5,9H,6-8H2,2H3,(H,16,18)
InChIKey
IGDXDWLECYVOGM-UHFFFAOYSA-N
Compound name
9-methoxy-1-prop-2-ynyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0776 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08488 168.3
[M+Na]+ 309.06682 179.5
[M-H]- 285.07032 170.0
[M+NH4]+ 304.11142 182.8
[M+K]+ 325.04076 175.3
[M+H-H2O]+ 269.07486 156.5
[M+HCOO]- 331.07580 176.2
[M+CH3COO]- 345.09145 177.3
[M+Na-2H]- 307.05227 168.2
[M]+ 286.07705 163.4
[M]- 286.07815 163.4
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.