CID 6446519

Ethanesulfonic acid, 5-(2-butenylthio)-1-methyl-1h-1,2,4-triazol-3-yl ester

Structural Information

Molecular Formula
C9H15N3O3S2
SMILES
CCS(=O)(=O)OC1=NN(C(=N1)SC/C=C/C)C
InChI
InChI=1S/C9H15N3O3S2/c1-4-6-7-16-9-10-8(11-12(9)3)15-17(13,14)5-2/h4,6H,5,7H2,1-3H3/b6-4+
InChIKey
GKNADLBAZJWPGV-GQCTYLIASA-N
Compound name
[5-[(E)-but-2-enyl]sulfanyl-1-methyl-1,2,4-triazol-3-yl] ethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.05548 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06276 160.9
[M+Na]+ 300.04470 171.4
[M-H]- 276.04820 161.1
[M+NH4]+ 295.08930 176.2
[M+K]+ 316.01864 167.0
[M+H-H2O]+ 260.05274 154.5
[M+HCOO]- 322.05368 171.3
[M+CH3COO]- 336.06933 193.5
[M+Na-2H]- 298.03015 160.1
[M]+ 277.05493 168.1
[M]- 277.05603 168.1
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.