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]+ 345.16313 183.2
[M+Na]+ 367.14507 187.7
[M-H]- 343.14857 190.0
[M+NH4]+ 362.18967 196.6
[M+K]+ 383.11901 183.6
[M+H-H2O]+ 327.15311 174.0
[M+HCOO]- 389.15405 202.0
[M+CH3COO]- 403.16970 218.9
[M+Na-2H]- 365.13052 182.6
[M]+ 344.15530 187.1
[M]- 344.15640 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.