CID 512440

1-allyl-9-ethylsulfanyl-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C16H18N2OS2
SMILES
CCSC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC=C
InChI
InChI=1S/C16H18N2OS2/c1-3-8-18-9-7-17-16(19)15-14(18)12-10-11(20-4-2)5-6-13(12)21-15/h3,5-6,10H,1,4,7-9H2,2H3,(H,17,19)
InChIKey
PALZIBLIDNRRLP-UHFFFAOYSA-N
Compound name
9-ethylsulfanyl-1-prop-2-enyl-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

318.08606 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09334 173.3
[M+Na]+ 341.07528 181.4
[M-H]- 317.07878 175.8
[M+NH4]+ 336.11988 188.6
[M+K]+ 357.04922 178.1
[M+H-H2O]+ 301.08332 167.7
[M+HCOO]- 363.08426 180.4
[M+CH3COO]- 377.09991 182.6
[M+Na-2H]- 339.06073 171.8
[M]+ 318.08551 173.4
[M]- 318.08661 173.4
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.