CID 43363682

3-methyl-4-(1h-1,2,3,4-tetrazol-1-yl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H7ClN4O2S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)Cl)N2C=NN=N2
InChI
InChI=1S/C8H7ClN4O2S/c1-6-4-7(16(9,14)15)2-3-8(6)13-5-10-11-12-13/h2-5H,1H3
InChIKey
WEBVLARWEOOZCT-UHFFFAOYSA-N
Compound name
3-methyl-4-(tetrazol-1-yl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

257.99783 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.00511 153.6
[M+Na]+ 280.98705 167.5
[M+NH4]+ 276.03165 160.1
[M+K]+ 296.96099 161.9
[M-H]- 256.99055 153.9
[M+Na-2H]- 278.97250 160.3
[M]+ 257.99728 156.3
[M]- 257.99838 156.3
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

patents stripe