CID 3073971

154106-11-3

Structural Information

Molecular Formula
C10H10ClN3O2S
SMILES
CN1C(=NC(=N1)C2=CC=C(C=C2)Cl)S(=O)(=O)C
InChI
InChI=1S/C10H10ClN3O2S/c1-14-10(17(2,15)16)12-9(13-14)7-3-5-8(11)6-4-7/h3-6H,1-2H3
InChIKey
KRHDSRWEONQVEF-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.01822 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.02550 157.2
[M+Na]+ 294.00744 170.0
[M-H]- 270.01094 161.6
[M+NH4]+ 289.05204 173.3
[M+K]+ 309.98138 164.8
[M+H-H2O]+ 254.01548 150.3
[M+HCOO]- 316.01642 169.1
[M+CH3COO]- 330.03207 191.9
[M+Na-2H]- 291.99289 159.3
[M]+ 271.01767 163.2
[M]- 271.01877 163.2
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.