CID 379443

Nsc663991

Structural Information

Molecular Formula
C20H30N2O3S
SMILES
COC1=C(C=CC(=C1)CNC(=O)CCCCCCCCCCSC#N)O
InChI
InChI=1S/C20H30N2O3S/c1-25-19-14-17(11-12-18(19)23)15-22-20(24)10-8-6-4-2-3-5-7-9-13-26-16-21/h11-12,14,23H,2-10,13,15H2,1H3,(H,22,24)
InChIKey
GWPNSFLGYARZKB-UHFFFAOYSA-N
Compound name
[11-[(4-hydroxy-3-methoxyphenyl)methylamino]-11-oxoundecyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.19772 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.20500 191.9
[M+Na]+ 401.18694 197.2
[M-H]- 377.19044 192.9
[M+NH4]+ 396.23154 202.5
[M+K]+ 417.16088 192.4
[M+H-H2O]+ 361.19498 177.7
[M+HCOO]- 423.19592 203.9
[M+CH3COO]- 437.21157 227.4
[M+Na-2H]- 399.17239 189.6
[M]+ 378.19717 193.0
[M]- 378.19827 193.0
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.