CID 509148

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

Structural Information

Molecular Formula
C18H20N3S
SMILES
CC(C)(C)C1=CC=C(C=C1)[N+]2=C(N=C(S2)N)C3=CC=CC=C3
InChI
InChI=1S/C18H19N3S/c1-18(2,3)14-9-11-15(12-10-14)21-16(20-17(19)22-21)13-7-5-4-6-8-13/h4-12,19H,1-3H3/p+1
InChIKey
HKIOABRNNBOMBU-UHFFFAOYSA-O
Compound name
2-(4-tert-butylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1378 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14508 174.2
[M+Na]+ 333.12702 183.2
[M-H]- 309.13052 182.2
[M+NH4]+ 328.17162 188.3
[M+K]+ 349.10096 171.3
[M+H-H2O]+ 293.13506 168.3
[M+HCOO]- 355.13600 190.5
[M+CH3COO]- 369.15165 199.4
[M+Na-2H]- 331.11247 177.9
[M]+ 310.13725 173.8
[M]- 310.13835 173.8
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.