CID 3077498

Phenol, 3-((3-((dimethylamino)methyl)-3-thienyl)thio)-, ethanedioate (2:1) (salt)

Structural Information

Molecular Formula
C13H15NOS2
SMILES
CN(C)CC1=C(SC=C1)SC2=CC=CC(=C2)O
InChI
InChI=1S/C13H15NOS2/c1-14(2)9-10-6-7-16-13(10)17-12-5-3-4-11(15)8-12/h3-8,15H,9H2,1-2H3
InChIKey
NPEMLZOFXCHMOM-UHFFFAOYSA-N
Compound name
3-[3-[(dimethylamino)methyl]thiophen-2-yl]sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0595 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.06678 157.2
[M+Na]+ 288.04872 165.6
[M-H]- 264.05222 164.3
[M+NH4]+ 283.09332 176.4
[M+K]+ 304.02266 160.8
[M+H-H2O]+ 248.05676 151.0
[M+HCOO]- 310.05770 172.1
[M+CH3COO]- 324.07335 197.2
[M+Na-2H]- 286.03417 156.5
[M]+ 265.05895 161.0
[M]- 265.06005 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.