CID 384055

Nsc673180

Structural Information

Molecular Formula
C15H14ClN3O2S
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C(=C3)C)Cl)S(=O)(=O)NN2
InChI
InChI=1S/C15H14ClN3O2S/c1-9-3-5-11(6-4-9)15-17-13-7-10(2)12(16)8-14(13)22(20,21)19-18-15/h3-8,19H,1-2H3,(H,17,18)
InChIKey
MJJLUOFZNQJCAN-UHFFFAOYSA-N
Compound name
8-chloro-7-methyl-4-(4-methylphenyl)-2,3-dihydro-1lambda6,2,3,5-benzothiatriazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.04953 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05681 172.7
[M+Na]+ 358.03875 184.0
[M-H]- 334.04225 175.7
[M+NH4]+ 353.08335 185.3
[M+K]+ 374.01269 180.8
[M+H-H2O]+ 318.04679 164.4
[M+HCOO]- 380.04773 179.4
[M+CH3COO]- 394.06338 182.5
[M+Na-2H]- 356.02420 175.6
[M]+ 335.04898 172.0
[M]- 335.05008 172.0
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.