CID 47764

Thiobis(n-methylcarbamic acid) naphthyl octyl ester

Structural Information

Molecular Formula
C22H30N2O4S
SMILES
CCCCCCCCOC(=O)NCSCNC(=O)OC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C22H30N2O4S/c1-2-3-4-5-6-9-15-27-21(25)23-16-29-17-24-22(26)28-20-14-10-12-18-11-7-8-13-19(18)20/h7-8,10-14H,2-6,9,15-17H2,1H3,(H,23,25)(H,24,26)
InChIKey
POPONUVLZSIKCQ-UHFFFAOYSA-N
Compound name
octyl N-[(naphthalen-1-yloxycarbonylamino)methylsulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.19263 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.19991 200.5
[M+Na]+ 441.18185 202.2
[M-H]- 417.18535 202.7
[M+NH4]+ 436.22645 211.2
[M+K]+ 457.15579 197.8
[M+H-H2O]+ 401.18989 191.3
[M+HCOO]- 463.19083 216.4
[M+CH3COO]- 477.20648 227.9
[M+Na-2H]- 439.16730 201.3
[M]+ 418.19208 207.5
[M]- 418.19318 207.5
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.