CID 509133

2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine

Structural Information

Molecular Formula
C14H12N3S
SMILES
C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC=CC=C3
InChI
InChI=1S/C14H11N3S/c15-14-16-13(11-7-3-1-4-8-11)17(18-14)12-9-5-2-6-10-12/h1-10,15H/p+1
InChIKey
CJYMXOYAAWDJMB-UHFFFAOYSA-O
Compound name
2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

254.0752 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08248 154.9
[M+Na]+ 277.06442 164.5
[M-H]- 253.06792 162.9
[M+NH4]+ 272.10902 170.8
[M+K]+ 293.03836 152.9
[M+H-H2O]+ 237.07246 149.0
[M+HCOO]- 299.07340 174.1
[M+CH3COO]- 313.08905 186.8
[M+Na-2H]- 275.04987 160.3
[M]+ 254.07465 153.4
[M]- 254.07575 153.4
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

patents stripe