CID 509171

2-indan-2-yl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

Structural Information

Molecular Formula
C17H16N3S
SMILES
C1C(CC2=CC=CC=C21)[N+]3=C(N=C(S3)N)C4=CC=CC=C4
InChI
InChI=1S/C17H15N3S/c18-17-19-16(12-6-2-1-3-7-12)20(21-17)15-10-13-8-4-5-9-14(13)11-15/h1-9,15,18H,10-11H2/p+1
InChIKey
JJRYHMUPPXRYBL-UHFFFAOYSA-O
Compound name
2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1065 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11378 166.7
[M+Na]+ 317.09572 176.3
[M-H]- 293.09922 175.8
[M+NH4]+ 312.14032 184.1
[M+K]+ 333.06966 164.7
[M+H-H2O]+ 277.10376 161.6
[M+HCOO]- 339.10470 184.5
[M+CH3COO]- 353.12035 178.5
[M+Na-2H]- 315.08117 169.3
[M]+ 294.10595 165.5
[M]- 294.10705 165.6
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.