CID 3080316

127906-30-3

Structural Information

Molecular Formula
C15H17NO2S
SMILES
CN(C)CC1=CC=CC=C1SC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-15(11)19-12-7-8-13(17)14(18)9-12/h3-9,17-18H,10H2,1-2H3
InChIKey
QXZCJSYBKCUVSQ-UHFFFAOYSA-N
Compound name
4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.098 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 161.2
[M+Na]+ 298.08722 168.5
[M-H]- 274.09072 167.0
[M+NH4]+ 293.13182 177.1
[M+K]+ 314.06116 164.0
[M+H-H2O]+ 258.09526 153.9
[M+HCOO]- 320.09620 178.9
[M+CH3COO]- 334.11185 199.5
[M+Na-2H]- 296.07267 162.7
[M]+ 275.09745 163.7
[M]- 275.09855 163.7
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

patents stripe