CID 211391

22963-98-0

Structural Information

Molecular Formula

C₁₀H₁₀BrN₃S

SMILES

C1=CC2=C(C=C1Br)C=C(S2)CN=C(N)N

InChI

InChI=1S/C10H10BrN3S/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

YJJRECXMAVSRSX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.97787 Da
Monoisotopic Mass: 2.1
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]+	283.985146	146.8
[M+Na]+	305.967088	159.4
[M-H]-	281.970594	154.9
[M+NH4]+	301.011693	169.2
[M+K]+	321.941028	146.2
[M+H-H2O]+	265.975130	145.5
[M+HCOO]-	327.976071	167.6
[M+CH3COO]-	341.991721	202.0
[M+Na-2H]-	303.952536	152.1
[M]+	282.97732142	165.8
[M]-	282.97841858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.