CID 16074430

1,2,5-benzothiadiazepin-4(5h)-thione, 8-chloro-3-methyl-2-cyclopropylmethyl-2,3-dihydro-, 1,1-dioxide

Structural Information

Molecular Formula
C13H15ClN2O2S2
SMILES
CC1C(=S)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3CC3
InChI
InChI=1S/C13H15ClN2O2S2/c1-8-13(19)15-11-5-4-10(14)6-12(11)20(17,18)16(8)7-9-2-3-9/h4-6,8-9H,2-3,7H2,1H3,(H,15,19)
InChIKey
KSVQZAOMNNBPQX-UHFFFAOYSA-N
Compound name
8-chloro-2-(cyclopropylmethyl)-3-methyl-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.02634 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03362 162.2
[M+Na]+ 353.01556 170.9
[M-H]- 329.01906 166.1
[M+NH4]+ 348.06016 171.8
[M+K]+ 368.98950 168.5
[M+H-H2O]+ 313.02360 155.9
[M+HCOO]- 375.02454 164.4
[M+CH3COO]- 389.04019 171.0
[M+Na-2H]- 351.00101 162.1
[M]+ 330.02579 163.4
[M]- 330.02689 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.