CID 3470644

5-[4-(diethylamino)phenyl]-4-methyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C13H18N4S
SMILES
CCN(CC)C1=CC=C(C=C1)C2=NNC(=S)N2C
InChI
InChI=1S/C13H18N4S/c1-4-17(5-2)11-8-6-10(7-9-11)12-14-15-13(18)16(12)3/h6-9H,4-5H2,1-3H3,(H,15,18)
InChIKey
JGUIIWYUQLNIRQ-UHFFFAOYSA-N
Compound name
3-[4-(diethylamino)phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

262.1252 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13248 159.8
[M+Na]+ 285.11442 169.5
[M-H]- 261.11792 163.6
[M+NH4]+ 280.15902 175.3
[M+K]+ 301.08836 164.4
[M+H-H2O]+ 245.12246 151.4
[M+HCOO]- 307.12340 176.6
[M+CH3COO]- 321.13905 199.1
[M+Na-2H]- 283.09987 159.8
[M]+ 262.12465 162.5
[M]- 262.12575 162.5
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

patents stripe