CID 3010573

Chembl168138

Structural Information

Molecular Formula
C16H14N4O2S
SMILES
C1=CC(=CC=C1C2=CC3=C(S2(=O)=O)C=CC(=C3)C(=N)N)C(=N)N
InChI
InChI=1S/C16H14N4O2S/c17-15(18)10-3-1-9(2-4-10)14-8-12-7-11(16(19)20)5-6-13(12)23(14,21)22/h1-8H,(H3,17,18)(H3,19,20)
InChIKey
REHJEBAFAVFSRP-UHFFFAOYSA-N
Compound name
2-(4-carbamimidoylphenyl)-1,1-dioxo-1-benzothiophene-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

326.08374 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09102 170.7
[M+Na]+ 349.07296 179.2
[M-H]- 325.07646 178.1
[M+NH4]+ 344.11756 188.2
[M+K]+ 365.04690 173.2
[M+H-H2O]+ 309.08100 164.3
[M+HCOO]- 371.08194 191.3
[M+CH3COO]- 385.09759 216.1
[M+Na-2H]- 347.05841 173.3
[M]+ 326.08319 168.9
[M]- 326.08429 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.