CID 471050

Chembl3753006

Structural Information

Molecular Formula
C14H17ClN2O3S
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC=C(C)C
InChI
InChI=1S/C14H17ClN2O3S/c1-9(2)6-7-17-10(3)14(18)16-12-5-4-11(15)8-13(12)21(17,19)20/h4-6,8,10H,7H2,1-3H3,(H,16,18)
InChIKey
HSQCGPKTHGZLMA-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-2-(3-methylbut-2-enyl)-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

328.06485 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07213 165.2
[M+Na]+ 351.05407 174.4
[M-H]- 327.05757 167.2
[M+NH4]+ 346.09867 180.0
[M+K]+ 367.02801 173.0
[M+H-H2O]+ 311.06211 159.2
[M+HCOO]- 373.06305 171.6
[M+CH3COO]- 387.07870 204.0
[M+Na-2H]- 349.03952 165.5
[M]+ 328.06430 165.7
[M]- 328.06540 165.7
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.