CID 24180714

5-(dodecylthio)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C15H27N3O2S
SMILES
CCCCCCCCCCCCSC1=NNN=C1C(=O)O
InChI
InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
InChIKey
IEZPFPQAXAREGM-UHFFFAOYSA-N
Compound name
5-dodecylsulfanyl-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

313.1824 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.18968 176.2
[M+Na]+ 336.17162 181.2
[M-H]- 312.17512 172.2
[M+NH4]+ 331.21622 188.0
[M+K]+ 352.14556 176.1
[M+H-H2O]+ 296.17966 167.9
[M+HCOO]- 358.18060 187.2
[M+CH3COO]- 372.19625 201.0
[M+Na-2H]- 334.15707 172.9
[M]+ 313.18185 180.9
[M]- 313.18295 180.9
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

patents stripe