CID 510116

2-butanol, 4-[[4-amino-5-(4-chlorophenyl)-4h-1,2,4-triazol-3-yl]thio]-1-chloro-

Structural Information

Molecular Formula
C12H14Cl2N4OS
SMILES
C1=CC(=CC=C1C2=NN=C(N2N)SCCC(CCl)O)Cl
InChI
InChI=1S/C12H14Cl2N4OS/c13-7-10(19)5-6-20-12-17-16-11(18(12)15)8-1-3-9(14)4-2-8/h1-4,10,19H,5-7,15H2
InChIKey
NSBHFDKMXVHLJU-UHFFFAOYSA-N
Compound name
4-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-chlorobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.02655 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03383 169.1
[M+Na]+ 355.01577 178.7
[M-H]- 331.01927 170.3
[M+NH4]+ 350.06037 181.9
[M+K]+ 370.98971 171.5
[M+H-H2O]+ 315.02381 161.9
[M+HCOO]- 377.02475 174.3
[M+CH3COO]- 391.04040 178.8
[M+Na-2H]- 353.00122 167.4
[M]+ 332.02600 173.2
[M]- 332.02710 173.2
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

No patent data available for this compound.