CID 2566092

793727-84-1

Structural Information

Molecular Formula
C15H18ClN3O2S
SMILES
CCCCN1C(=NN(C1=S)CCC(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H18ClN3O2S/c1-2-3-9-18-14(11-4-6-12(16)7-5-11)17-19(15(18)22)10-8-13(20)21/h4-7H,2-3,8-10H2,1H3,(H,20,21)
InChIKey
OVLBOIPEWYCAOH-UHFFFAOYSA-N
Compound name
3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0808 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08808 179.2
[M+Na]+ 362.07002 192.1
[M+NH4]+ 357.11462 185.2
[M+K]+ 378.04396 184.9
[M-H]- 338.07352 180.0
[M+Na-2H]- 360.05547 183.4
[M]+ 339.08025 181.9
[M]- 339.08135 181.9
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.