CID 512436

Schembl6320041

Structural Information

Molecular Formula
C15H15ClN2OS
SMILES
CC(=C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C15H15ClN2OS/c1-9(2)8-18-6-5-17-15(19)14-13(18)11-7-10(16)3-4-12(11)20-14/h3-4,7H,1,5-6,8H2,2H3,(H,17,19)
InChIKey
MZRHUISFMRPJCV-UHFFFAOYSA-N
Compound name
9-chloro-1-(2-methylprop-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

306.05936 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06664 167.3
[M+Na]+ 329.04858 177.4
[M-H]- 305.05208 170.5
[M+NH4]+ 324.09318 184.0
[M+K]+ 345.02252 174.2
[M+H-H2O]+ 289.05662 161.5
[M+HCOO]- 351.05756 174.9
[M+CH3COO]- 365.07321 177.9
[M+Na-2H]- 327.03403 167.0
[M]+ 306.05881 167.6
[M]- 306.05991 167.6
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