CID 512434

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

Structural Information

Molecular Formula
C15H16N2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC=C
InChI
InChI=1S/C15H16N2OS2/c1-3-7-17-8-6-16-15(18)14-13(17)11-9-10(19-2)4-5-12(11)20-14/h3-5,9H,1,6-8H2,2H3,(H,16,18)
InChIKey
SEFMXMHUDSRSJV-UHFFFAOYSA-N
Compound name
9-methylsulfanyl-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

304.0704 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07768 169.3
[M+Na]+ 327.05962 177.8
[M-H]- 303.06312 172.0
[M+NH4]+ 322.10422 185.2
[M+K]+ 343.03356 174.8
[M+H-H2O]+ 287.06766 163.9
[M+HCOO]- 349.06860 176.8
[M+CH3COO]- 363.08425 179.0
[M+Na-2H]- 325.04507 168.2
[M]+ 304.06985 169.2
[M]- 304.07095 169.2
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.