CID 211389

22963-97-9

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃S

SMILES

C1=CC2=C(C=C1Cl)C=C(S2)CN=C(N)N

InChI

InChI=1S/C10H10ClN3S/c11-7-1-2-9-6(3-7)4-8(15-9)5-14-10(12)13/h1-4H,5H2,(H4,12,13,14)

InChIKey

GCZKOJGDWOBJAA-UHFFFAOYSA-N

Compound name

2-[(5-chloro-1-benzothiophen-2-yl)methyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.0284 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.035676	149.5
[M+Na]+	262.017618	159.7
[M-H]-	238.021124	155.3
[M+NH4]+	257.062223	171.1
[M+K]+	277.991558	154.0
[M+H-H2O]+	222.025660	144.3
[M+HCOO]-	284.026601	168.2
[M+CH3COO]-	298.042251	162.9
[M+Na-2H]-	260.003066	152.6
[M]+	239.02785142	152.3
[M]-	239.02894858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.