CID 509153

1,2,4-thiadiazolium, 5-amino-3-benzo[b]thien-2-yl-2-phenyl-

Structural Information

Molecular Formula
C16H12N3S2
SMILES
C1=CC=C(C=C1)[N+]2=C(N=C(S2)N)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C16H11N3S2/c17-16-18-15(19(21-16)12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)20-14/h1-10,17H/p+1
InChIKey
FPSUMXLSLPPGNG-UHFFFAOYSA-O
Compound name
3-(1-benzothiophen-2-yl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.04727 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05455 165.4
[M+Na]+ 333.03649 178.4
[M-H]- 309.03999 175.3
[M+NH4]+ 328.08109 183.0
[M+K]+ 349.01043 165.8
[M+H-H2O]+ 293.04453 161.8
[M+HCOO]- 355.04547 181.3
[M+CH3COO]- 369.06112 178.2
[M+Na-2H]- 331.02194 168.9
[M]+ 310.04672 167.9
[M]- 310.04782 167.9
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.