CID 439130

4-[5-(4-carbamimidoylphenyl)-2-thienyl]benzamidine

Structural Information

Molecular Formula
C18H16N4S
SMILES
C1=CC(=CC=C1C2=CC=C(S2)C3=CC=C(C=C3)C(=N)N)C(=N)N
InChI
InChI=1S/C18H16N4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)
InChIKey
UHNLSPPEMSHVID-UHFFFAOYSA-N
Compound name
4-[5-(4-carbamimidoylphenyl)thiophen-2-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

47
Patents

320.10956 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 173.1
[M+Na]+ 343.09878 179.0
[M-H]- 319.10228 182.4
[M+NH4]+ 338.14338 187.6
[M+K]+ 359.07272 172.0
[M+H-H2O]+ 303.10682 164.8
[M+HCOO]- 365.10776 194.2
[M+CH3COO]- 379.12341 183.4
[M+Na-2H]- 341.08423 172.7
[M]+ 320.10901 168.4
[M]- 320.11011 168.4
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

patents stripe