CID 512390

Schembl6312598

Structural Information

Molecular Formula
C15H15ClN2O2S
SMILES
COC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC(=C)Cl
InChI
InChI=1S/C15H15ClN2O2S/c1-9(16)8-18-6-5-17-15(19)14-13(18)11-7-10(20-2)3-4-12(11)21-14/h3-4,7H,1,5-6,8H2,2H3,(H,17,19)
InChIKey
YBFBFOJKEGZRNW-UHFFFAOYSA-N
Compound name
1-(2-chloroprop-2-enyl)-9-methoxy-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

322.0543 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06158 170.2
[M+Na]+ 345.04352 180.0
[M-H]- 321.04702 173.5
[M+NH4]+ 340.08812 186.2
[M+K]+ 361.01746 177.6
[M+H-H2O]+ 305.05156 164.3
[M+HCOO]- 367.05250 178.0
[M+CH3COO]- 381.06815 180.6
[M+Na-2H]- 343.02897 170.2
[M]+ 322.05375 171.8
[M]- 322.05485 171.8
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