CID 3010574

Chembl167983

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
C1C(S(=O)(=O)C2=C1C=C(C=C2)C(=N)N)C3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C16H16N4O2S/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/h1-7,14H,8H2,(H3,17,18)(H3,19,20)
InChIKey
SCDXVTQNHMOPSG-UHFFFAOYSA-N
Compound name
2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

328.0994 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10668 171.0
[M+Na]+ 351.08862 178.5
[M-H]- 327.09212 178.0
[M+NH4]+ 346.13322 188.3
[M+K]+ 367.06256 172.7
[M+H-H2O]+ 311.09666 164.7
[M+HCOO]- 373.09760 190.2
[M+CH3COO]- 387.11325 216.4
[M+Na-2H]- 349.07407 172.7
[M]+ 328.09885 167.8
[M]- 328.09995 167.8
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.