CID 3077783

Brn 4263630

Structural Information

Molecular Formula
C13H9N3S3
SMILES
C1=CC=C(C=C1)CSC2=NSC3=C2C(=C(S3)C#N)N
InChI
InChI=1S/C13H9N3S3/c14-6-9-11(15)10-12(16-19-13(10)18-9)17-7-8-4-2-1-3-5-8/h1-5H,7,15H2
InChIKey
NQLKNDYHBASHNQ-UHFFFAOYSA-N
Compound name
4-amino-3-benzylsulfanylthieno[3,2-d][1,2]thiazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.99585 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.00313 178.4
[M+Na]+ 325.98507 194.1
[M-H]- 301.98857 184.8
[M+NH4]+ 321.02967 196.3
[M+K]+ 341.95901 186.1
[M+H-H2O]+ 285.99311 167.6
[M+HCOO]- 347.99405 186.0
[M+CH3COO]- 362.00970 189.0
[M+Na-2H]- 323.97052 177.3
[M]+ 302.99530 177.8
[M]- 302.99640 177.8
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.