CID 3080331

1,2-benzenediol, 4-((2-(aminomethyl)phenyl)thio)-, hydrobromide

Structural Information

Molecular Formula
C13H13NO2S
SMILES
C1=CC=C(C(=C1)CN)SC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C13H13NO2S/c14-8-9-3-1-2-4-13(9)17-10-5-6-11(15)12(16)7-10/h1-7,15-16H,8,14H2
InChIKey
MDWONWHZKHCQLD-UHFFFAOYSA-N
Compound name
4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.0667 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 152.4
[M+Na]+ 270.05592 160.6
[M-H]- 246.05942 156.6
[M+NH4]+ 265.10052 168.7
[M+K]+ 286.02986 154.7
[M+H-H2O]+ 230.06396 145.9
[M+HCOO]- 292.06490 169.8
[M+CH3COO]- 306.08055 189.7
[M+Na-2H]- 268.04137 154.7
[M]+ 247.06615 152.0
[M]- 247.06725 152.0
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

patents stripe