CID 20030417

2-(1h-1,2,4-triazol-1-ylmethyl)benzene-1-sulfonyl chloride hydrochloride

Structural Information

Molecular Formula
C9H8ClN3O2S
SMILES
C1=CC=C(C(=C1)CN2C=NC=N2)S(=O)(=O)Cl
InChI
InChI=1S/C9H8ClN3O2S/c10-16(14,15)9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
InChIKey
YMWHQNYOESVBJV-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

257.00256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.009836 152.8
[M+Na]+ 279.991778 164.4
[M-H]- 255.995284 156.7
[M+NH4]+ 275.036383 168.9
[M+K]+ 295.965718 159.5
[M+H-H2O]+ 239.999820 145.5
[M+HCOO]- 302.000761 165.2
[M+CH3COO]- 316.016411 186.7
[M+Na-2H]- 277.977226 156.8
[M]+ 257.00201142 157.6
[M]- 257.00310858 157.6
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