CID 3080321

1,3-benzenediol, 6-((2-((methylamino)methyl)phenyl)thio)-, hydrobromide

Structural Information

Molecular Formula
C14H15NO2S
SMILES
CNCC1=CC=CC=C1SC2=C(C=C(C=C2)O)O
InChI
InChI=1S/C14H15NO2S/c1-15-9-10-4-2-3-5-13(10)18-14-7-6-11(16)8-12(14)17/h2-8,15-17H,9H2,1H3
InChIKey
MTNWRIVVDLJLCW-UHFFFAOYSA-N
Compound name
4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.08234 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08962 156.3
[M+Na]+ 284.07156 164.0
[M-H]- 260.07506 160.8
[M+NH4]+ 279.11616 172.2
[M+K]+ 300.04550 158.2
[M+H-H2O]+ 244.07960 149.5
[M+HCOO]- 306.08054 173.9
[M+CH3COO]- 320.09619 193.2
[M+Na-2H]- 282.05701 159.1
[M]+ 261.08179 157.2
[M]- 261.08289 157.2
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