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]+ 310.112106 167.0
[M+Na]+ 332.094048 174.6
[M-H]- 308.097554 174.2
[M+NH4]+ 327.138653 182.9
[M+K]+ 348.067988 168.0
[M+H-H2O]+ 292.102090 159.6
[M+HCOO]- 354.103031 188.7
[M+CH3COO]- 368.118681 177.8
[M+Na-2H]- 330.079496 168.5
[M]+ 309.10428142 163.3
[M]- 309.10537858 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

literature stripe

Patent stripe

No patent data available for this compound.