CID 24833777

O-anisic acid, 4-aminothio-, s-(3-(diethylamino)propyl) ester, hydrogen phosphate

Structural Information

Molecular Formula
C15H24N2O2S
SMILES
CCN(CC)CCCSC(=O)C1=C(C=C(C=C1)N)OC
InChI
InChI=1S/C15H24N2O2S/c1-4-17(5-2)9-6-10-20-15(18)13-8-7-12(16)11-14(13)19-3/h7-8,11H,4-6,9-10,16H2,1-3H3
InChIKey
XUKABZDGHNBIDG-UHFFFAOYSA-N
Compound name
S-[3-(diethylamino)propyl] 4-amino-2-methoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.15585 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16313 171.4
[M+Na]+ 319.14507 176.2
[M-H]- 295.14857 175.3
[M+NH4]+ 314.18967 187.2
[M+K]+ 335.11901 173.6
[M+H-H2O]+ 279.15311 163.5
[M+HCOO]- 341.15405 189.8
[M+CH3COO]- 355.16970 211.4
[M+Na-2H]- 317.13052 169.9
[M]+ 296.15530 176.4
[M]- 296.15640 176.4
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.