CID 9576091

Alanycarb

Structural Information

Molecular Formula
C17H25N3O4S2
SMILES
CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)O/N=C(/C)\SC
InChI
InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-
InChIKey
GMAUQNJOSOMMHI-JXAWBTAJSA-N
Compound name
ethyl 3-[benzyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

22981
Patents

399.12866 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13594 196.0
[M+Na]+ 422.11788 197.1
[M-H]- 398.12138 201.3
[M+NH4]+ 417.16248 207.8
[M+K]+ 438.09182 195.7
[M+H-H2O]+ 382.12592 186.0
[M+HCOO]- 444.12686 209.8
[M+CH3COO]- 458.14251 231.6
[M+Na-2H]- 420.10333 193.7
[M]+ 399.12811 204.5
[M]- 399.12921 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe