CID 6446197

5-(2-butenylthio)-1-methyl-1h-1,2,4-triazol-3-ol methanesulfonate (ester)

Structural Information

Molecular Formula
C8H13N3O3S2
SMILES
C/C=C/CSC1=NC(=NN1C)OS(=O)(=O)C
InChI
InChI=1S/C8H13N3O3S2/c1-4-5-6-15-8-9-7(10-11(8)2)14-16(3,12)13/h4-5H,6H2,1-3H3/b5-4+
InChIKey
FQTFKOSAOURTGC-SNAWJCMRSA-N
Compound name
[5-[(E)-but-2-enyl]sulfanyl-1-methyl-1,2,4-triazol-3-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.03983 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.04711 156.8
[M+Na]+ 286.02905 167.7
[M-H]- 262.03255 157.2
[M+NH4]+ 281.07365 172.6
[M+K]+ 302.00299 163.6
[M+H-H2O]+ 246.03709 150.6
[M+HCOO]- 308.03803 167.5
[M+CH3COO]- 322.05368 190.6
[M+Na-2H]- 284.01450 156.4
[M]+ 263.03928 163.6
[M]- 263.04038 163.6
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

No patent data available for this compound.