CID 612694

83846-78-0

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS

SMILES

C1=CSC(=C1)C(=O)C2=CC(=C(C=C2)N)N

InChI

InChI=1S/C11H10N2OS/c12-8-4-3-7(6-9(8)13)11(14)10-2-1-5-15-10/h1-6H,12-13H2

InChIKey

OVVRQDDFAJNUGP-UHFFFAOYSA-N

Compound name

(3,4-diaminophenyl)-thiophen-2-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 218.05139 Da
Monoisotopic Mass: 1.9
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]+	219.05867	146.1
[M+Na]+	241.04061	154.5
[M-H]-	217.04411	152.8
[M+NH4]+	236.08521	166.0
[M+K]+	257.01455	150.1
[M+H-H2O]+	201.04865	139.7
[M+HCOO]-	263.04959	167.2
[M+CH3COO]-	277.06524	189.6
[M+Na-2H]-	239.02606	146.7
[M]+	218.05084	144.9
[M]-	218.05194	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe