CID 3087142

Brn 5999825

Structural Information

Molecular Formula
C16H12ClN3O2S2
SMILES
CC1=C(C(=NN1C2=NS(=O)(=O)C3=C2SC(=C3)C4=CC=CC=C4)C)Cl
InChI
InChI=1S/C16H12ClN3O2S2/c1-9-14(17)10(2)20(18-9)16-15-13(24(21,22)19-16)8-12(23-15)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
CLRISKKTEWJIRN-UHFFFAOYSA-N
Compound name
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-phenylthieno[2,3-d][1,2]thiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.00595 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.01323 184.5
[M+Na]+ 399.99517 202.4
[M-H]- 375.99867 195.4
[M+NH4]+ 395.03977 204.3
[M+K]+ 415.96911 195.8
[M+H-H2O]+ 360.00321 180.6
[M+HCOO]- 422.00415 196.1
[M+CH3COO]- 436.01980 198.2
[M+Na-2H]- 397.98062 181.3
[M]+ 377.00540 196.3
[M]- 377.00650 196.3
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.