CID 51751

Vufb-10667

Structural Information

Molecular Formula
C19H24N2O2S
SMILES
CN(C)CCCOC(=O)C1=CC=CC=C1CSC2=CC=C(C=C2)N
InChI
InChI=1S/C19H24N2O2S/c1-21(2)12-5-13-23-19(22)18-7-4-3-6-15(18)14-24-17-10-8-16(20)9-11-17/h3-4,6-11H,5,12-14,20H2,1-2H3
InChIKey
CKTBPXOLWBZATO-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 2-[(4-aminophenyl)sulfanylmethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.15585 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.163126 183.2
[M+Na]+ 367.145068 187.7
[M-H]- 343.148574 190.0
[M+NH4]+ 362.189673 196.6
[M+K]+ 383.119008 183.6
[M+H-H2O]+ 327.153110 174.0
[M+HCOO]- 389.154051 202.0
[M+CH3COO]- 403.169701 218.9
[M+Na-2H]- 365.130516 182.6
[M]+ 344.15530142 187.1
[M]- 344.15639858 187.1
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.