CID 509160

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

Structural Information

Molecular Formula
C20H22N3S
SMILES
C1CCC(CC1)C2=CC=C(C=C2)[N+]3=C(N=C(S3)N)C4=CC=CC=C4
InChI
InChI=1S/C20H21N3S/c21-20-22-19(17-9-5-2-6-10-17)23(24-20)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h2,5-6,9-15,21H,1,3-4,7-8H2/p+1
InChIKey
SAXKTRSUYVTKBW-UHFFFAOYSA-O
Compound name
2-(4-cyclohexylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.15344 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16072 179.7
[M+Na]+ 359.14266 185.6
[M-H]- 335.14616 189.2
[M+NH4]+ 354.18726 191.6
[M+K]+ 375.11660 172.8
[M+H-H2O]+ 319.15070 172.2
[M+HCOO]- 381.15164 194.0
[M+CH3COO]- 395.16729 188.9
[M+Na-2H]- 357.12811 180.9
[M]+ 336.15289 173.9
[M]- 336.15399 173.9
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.