CID 9587988

6-oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 2-ethyl-4,8-dimethyl-5-oxo-, hexyl ester

Structural Information

Molecular Formula
C14H27N3O4S2
SMILES
CCCCCCOC(=O)N(CC)SN(C)C(=O)O/N=C(\C)/SC
InChI
InChI=1S/C14H27N3O4S2/c1-6-8-9-10-11-20-14(19)17(7-2)23-16(4)13(18)21-15-12(3)22-5/h6-11H2,1-5H3/b15-12+
InChIKey
XGVHEQBOFOUIRD-NTCAYCPXSA-N
Compound name
methyl (1E)-N-[[ethyl(hexoxycarbonyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1443 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15158 188.6
[M+Na]+ 388.13352 189.6
[M-H]- 364.13702 190.8
[M+NH4]+ 383.17812 202.1
[M+K]+ 404.10746 189.2
[M+H-H2O]+ 348.14156 179.4
[M+HCOO]- 410.14250 201.4
[M+CH3COO]- 424.15815 226.7
[M+Na-2H]- 386.11897 184.5
[M]+ 365.14375 198.2
[M]- 365.14485 198.2
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.