CID 444302

4-carboxy-5-(1-pentyl)hexylsulfanyl-1,2,3-triazole

Structural Information

Molecular Formula
C14H25N3O2S
SMILES
CCCCCC(CCCCC)SC1=NNN=C1C(=O)O
InChI
InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKey
GROSWUGUHPUYIU-UHFFFAOYSA-N
Compound name
5-undecan-6-ylsulfanyl-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

299.16675 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.17403 172.7
[M+Na]+ 322.15597 177.9
[M-H]- 298.15947 169.0
[M+NH4]+ 317.20057 185.0
[M+K]+ 338.12991 173.5
[M+H-H2O]+ 282.16401 164.7
[M+HCOO]- 344.16495 183.0
[M+CH3COO]- 358.18060 199.0
[M+Na-2H]- 320.14142 168.8
[M]+ 299.16620 176.4
[M]- 299.16730 176.4
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