CID 3007107

Ethanamine, n,n-dimethyl-2-[[5-(3-pyridinyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

Molecular Formula
C11H15N5S
SMILES
CN(C)CCSC1=NNC(=N1)C2=CN=CC=C2
InChI
InChI=1S/C11H15N5S/c1-16(2)6-7-17-11-13-10(14-15-11)9-4-3-5-12-8-9/h3-5,8H,6-7H2,1-2H3,(H,13,14,15)
InChIKey
GYGXNSJJZQFXRV-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.10481 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11209 154.3
[M+Na]+ 272.09403 162.9
[M-H]- 248.09753 156.3
[M+NH4]+ 267.13863 168.4
[M+K]+ 288.06797 158.8
[M+H-H2O]+ 232.10207 145.0
[M+HCOO]- 294.10301 170.3
[M+CH3COO]- 308.11866 165.5
[M+Na-2H]- 270.07948 156.8
[M]+ 249.10426 156.6
[M]- 249.10536 156.6
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.