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]+ 263.132476 159.8
[M+Na]+ 285.114418 169.5
[M-H]- 261.117924 163.6
[M+NH4]+ 280.159023 175.3
[M+K]+ 301.088358 164.4
[M+H-H2O]+ 245.122460 151.4
[M+HCOO]- 307.123401 176.6
[M+CH3COO]- 321.139051 199.1
[M+Na-2H]- 283.099866 159.8
[M]+ 262.12465142 162.5
[M]- 262.12574858 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