CID 509146

2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

Structural Information

Molecular Formula
C16H16N3S
SMILES
CCC1=CC=C(C=C1)[N+]2=C(N=C(S2)N)C3=CC=CC=C3
InChI
InChI=1S/C16H15N3S/c1-2-12-8-10-14(11-9-12)19-15(18-16(17)20-19)13-6-4-3-5-7-13/h3-11,17H,2H2,1H3/p+1
InChIKey
UJJFHMGFIYJALR-UHFFFAOYSA-O
Compound name
2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.1065 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11378 164.2
[M+Na]+ 305.09572 173.7
[M-H]- 281.09922 172.1
[M+NH4]+ 300.14032 179.2
[M+K]+ 321.06966 161.7
[M+H-H2O]+ 265.10376 158.1
[M+HCOO]- 327.10470 182.7
[M+CH3COO]- 341.12035 193.8
[M+Na-2H]- 303.08117 167.8
[M]+ 282.10595 163.7
[M]- 282.10705 163.7
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.