CID 3033582

O-ethyl n-heptylcarbamothioate

Structural Information

Molecular Formula
C10H21NOS
SMILES
CCCCCCCNC(=S)OCC
InChI
InChI=1S/C10H21NOS/c1-3-5-6-7-8-9-11-10(13)12-4-2/h3-9H2,1-2H3,(H,11,13)
InChIKey
XTGALXRCFNCYBS-UHFFFAOYSA-N
Compound name
O-ethyl N-heptylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.13438 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.14166 149.3
[M+Na]+ 226.12360 154.1
[M-H]- 202.12710 149.0
[M+NH4]+ 221.16820 168.8
[M+K]+ 242.09754 151.9
[M+H-H2O]+ 186.13164 143.3
[M+HCOO]- 248.13258 166.6
[M+CH3COO]- 262.14823 188.4
[M+Na-2H]- 224.10905 149.9
[M]+ 203.13383 153.2
[M]- 203.13493 153.2
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.