CID 3054034

Brn 1661920

Structural Information

Molecular Formula
C18H25NO4S
SMILES
CC(=O)OC1=C(C=C(C=C1OC)C(=S)N2CCCCCCC2)OC
InChI
InChI=1S/C18H25NO4S/c1-13(20)23-17-15(21-2)11-14(12-16(17)22-3)18(24)19-9-7-5-4-6-8-10-19/h11-12H,4-10H2,1-3H3
InChIKey
RHOMLRLCNXAINV-UHFFFAOYSA-N
Compound name
[4-(azocane-1-carbothioyl)-2,6-dimethoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.15042 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15770 169.6
[M+Na]+ 374.13964 173.2
[M-H]- 350.14314 171.8
[M+NH4]+ 369.18424 175.2
[M+K]+ 390.11358 172.9
[M+H-H2O]+ 334.14768 164.9
[M+HCOO]- 396.14862 174.6
[M+CH3COO]- 410.16427 234.4
[M+Na-2H]- 372.12509 165.9
[M]+ 351.14987 170.2
[M]- 351.15097 170.2
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.