CID 3005401

Nsc697460

Structural Information

Molecular Formula
C16H22N4O2S
SMILES
CCNC(=S)NC1=C(N2CCCCCC2=C1C#N)C(=O)OCC
InChI
InChI=1S/C16H22N4O2S/c1-3-18-16(23)19-13-11(10-17)12-8-6-5-7-9-20(12)14(13)15(21)22-4-2/h3-9H2,1-2H3,(H2,18,19,23)
InChIKey
XHKNWHIWRDKLTG-UHFFFAOYSA-N
Compound name
ethyl 1-cyano-2-(ethylcarbamothioylamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.14636 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15364 183.2
[M+Na]+ 357.13558 188.3
[M-H]- 333.13908 186.5
[M+NH4]+ 352.18018 195.9
[M+K]+ 373.10952 188.6
[M+H-H2O]+ 317.14362 169.4
[M+HCOO]- 379.14456 193.8
[M+CH3COO]- 393.16021 222.0
[M+Na-2H]- 355.12103 180.4
[M]+ 334.14581 176.7
[M]- 334.14691 176.7
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.