CID 3010570

Chembl165167

Structural Information

Molecular Formula
C16H15N5S
SMILES
C1=CC(=CC=C1C2=C(C3=C(S2)C=CC(=C3)C(=N)N)N)C(=N)N
InChI
InChI=1S/C16H15N5S/c17-13-11-7-10(16(20)21)5-6-12(11)22-14(13)8-1-3-9(4-2-8)15(18)19/h1-7H,17H2,(H3,18,19)(H3,20,21)
InChIKey
PRJODRDINXZSJT-UHFFFAOYSA-N
Compound name
3-amino-2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

309.10483 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11211 167.0
[M+Na]+ 332.09405 174.6
[M-H]- 308.09755 174.2
[M+NH4]+ 327.13865 182.9
[M+K]+ 348.06799 168.0
[M+H-H2O]+ 292.10209 159.6
[M+HCOO]- 354.10303 188.7
[M+CH3COO]- 368.11868 177.8
[M+Na-2H]- 330.07950 168.5
[M]+ 309.10428 163.3
[M]- 309.10538 163.3
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.