CID 509147

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

Structural Information

Molecular Formula
C17H18N3S
SMILES
CC(C)C1=CC=C(C=C1)[N+]2=C(N=C(S2)N)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3S/c1-12(2)13-8-10-15(11-9-13)20-16(19-17(18)21-20)14-6-4-3-5-7-14/h3-12,18H,1-2H3/p+1
InChIKey
WUCSKDFFEHHRSP-UHFFFAOYSA-O
Compound name
3-phenyl-2-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.12213 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12941 168.7
[M+Na]+ 319.11135 177.3
[M-H]- 295.11485 176.6
[M+NH4]+ 314.15595 183.0
[M+K]+ 335.08529 165.6
[M+H-H2O]+ 279.11939 162.5
[M+HCOO]- 341.12033 185.8
[M+CH3COO]- 355.13598 197.5
[M+Na-2H]- 317.09680 170.8
[M]+ 296.12158 168.0
[M]- 296.12268 168.0
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.