CID 3080304

2-((2,5-dimethoxyphenyl)thio)benzenemethanamine (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C15H17NO2S
SMILES
COC1=CC(=C(C=C1)OC)SC2=CC=CC=C2CN
InChI
InChI=1S/C15H17NO2S/c1-17-12-7-8-13(18-2)15(9-12)19-14-6-4-3-5-11(14)10-16/h3-9H,10,16H2,1-2H3
InChIKey
HPWJXLORQUZMQQ-UHFFFAOYSA-N
Compound name
[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.098 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 161.4
[M+Na]+ 298.08722 169.6
[M-H]- 274.09072 168.1
[M+NH4]+ 293.13182 178.0
[M+K]+ 314.06116 165.0
[M+H-H2O]+ 258.09526 153.8
[M+HCOO]- 320.09620 181.1
[M+CH3COO]- 334.11185 200.5
[M+Na-2H]- 296.07267 163.4
[M]+ 275.09745 165.3
[M]- 275.09855 165.3
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