CID 53217

75255-01-5

Structural Information

Molecular Formula
C13H17N3O5S
SMILES
CCCOC1=CC(=C(C=C1)N=CSCNC(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O5S/c1-3-6-21-10-4-5-11(12(7-10)16(18)19)14-8-22-9-15-13(17)20-2/h4-5,7-8H,3,6,9H2,1-2H3,(H,15,17)
InChIKey
GJAPTEZCCQHYLN-UHFFFAOYSA-N
Compound name
(methoxycarbonylamino)methyl N-(2-nitro-4-propoxyphenyl)methanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.0889 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09618 172.1
[M+Na]+ 350.07812 176.2
[M-H]- 326.08162 176.4
[M+NH4]+ 345.12272 185.5
[M+K]+ 366.05206 169.8
[M+H-H2O]+ 310.08616 168.0
[M+HCOO]- 372.08710 194.1
[M+CH3COO]- 386.10275 206.0
[M+Na-2H]- 348.06357 175.8
[M]+ 327.08835 176.3
[M]- 327.08945 176.3
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

No patent data available for this compound.