CID 447339

Fr117016

Structural Information

Molecular Formula
C16H15N7S2
SMILES
C1=CC=C2C(=C1)NC(=N2)NCC3=CC=C(S3)C4=CSC(=N4)N=C(N)N
InChI
InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)
InChIKey
CKJGKHXCUDWFDC-UHFFFAOYSA-N
Compound name
2-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

369.08304 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09032 173.2
[M+Na]+ 392.07226 184.9
[M-H]- 368.07576 182.4
[M+NH4]+ 387.11686 188.3
[M+K]+ 408.04620 178.0
[M+H-H2O]+ 352.08030 167.0
[M+HCOO]- 414.08124 192.1
[M+CH3COO]- 428.09689 184.8
[M+Na-2H]- 390.05771 175.1
[M]+ 369.08249 176.7
[M]- 369.08359 176.7
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.