CID 512438

Schembl6313843

Structural Information

Molecular Formula
C14H13ClN2OS
SMILES
C=CCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C14H13ClN2OS/c1-2-6-17-7-5-16-14(18)13-12(17)10-8-9(15)3-4-11(10)19-13/h2-4,8H,1,5-7H2,(H,16,18)
InChIKey
RHHNEBSRXDWBQJ-UHFFFAOYSA-N
Compound name
9-chloro-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

3
Patents

292.0437 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05098 164.0
[M+Na]+ 315.03292 174.8
[M-H]- 291.03642 167.2
[M+NH4]+ 310.07752 181.2
[M+K]+ 331.00686 171.2
[M+H-H2O]+ 275.04096 158.1
[M+HCOO]- 337.04190 172.8
[M+CH3COO]- 351.05755 175.0
[M+Na-2H]- 313.01837 164.9
[M]+ 292.04315 164.3
[M]- 292.04425 164.3
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

patents stripe