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 176.0
[M+Na]+ 362.07002 186.3
[M-H]- 338.07352 178.3
[M+NH4]+ 357.11462 188.8
[M+K]+ 378.04396 179.2
[M+H-H2O]+ 322.07806 168.4
[M+HCOO]- 384.07900 185.5
[M+CH3COO]- 398.09465 205.7
[M+Na-2H]- 360.05547 173.0
[M]+ 339.08025 182.3
[M]- 339.08135 182.3
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.