CID 50988092

5-(2-aminoethyl)-4-(propan-2-yl)-4h-1,2,4-triazole-3-thiol hydrochloride

Structural Information

Molecular Formula
C7H14N4S
SMILES
CC(C)N1C(=NNC1=S)CCN
InChI
InChI=1S/C7H14N4S/c1-5(2)11-6(3-4-8)9-10-7(11)12/h5H,3-4,8H2,1-2H3,(H,10,12)
InChIKey
JPLNUYRFYZUESA-UHFFFAOYSA-N
Compound name
3-(2-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.09392 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.10120 140.4
[M+Na]+ 209.08314 149.8
[M-H]- 185.08664 139.1
[M+NH4]+ 204.12774 158.0
[M+K]+ 225.05708 145.9
[M+H-H2O]+ 169.09118 133.5
[M+HCOO]- 231.09212 155.3
[M+CH3COO]- 245.10777 181.3
[M+Na-2H]- 207.06859 139.9
[M]+ 186.09337 140.0
[M]- 186.09447 140.0
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.