CID 3077784

Brn 4265164

Structural Information

Molecular Formula
C13H11N3OS3
SMILES
C1=CC=C(C=C1)CSC2=NSC3=C2C(=C(S3)C(=O)N)N
InChI
InChI=1S/C13H11N3OS3/c14-9-8-12(18-6-7-4-2-1-3-5-7)16-20-13(8)19-10(9)11(15)17/h1-5H,6,14H2,(H2,15,17)
InChIKey
XVMPGHIOPPGVAM-UHFFFAOYSA-N
Compound name
4-amino-3-benzylsulfanylthieno[3,2-d][1,2]thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.00644 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.01372 166.5
[M+Na]+ 343.99566 178.2
[M-H]- 319.99916 172.4
[M+NH4]+ 339.04026 184.4
[M+K]+ 359.96960 170.5
[M+H-H2O]+ 304.00370 161.9
[M+HCOO]- 366.00464 176.7
[M+CH3COO]- 380.02029 177.9
[M+Na-2H]- 341.98111 166.1
[M]+ 321.00589 169.6
[M]- 321.00699 169.6
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.