CID 5278737

Chembl192131

Structural Information

Molecular Formula
C18H15N3O5S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCOC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O5S/c22-16-14-4-1-2-5-15(14)17(23)20(16)10-3-11-26-18(27)19-12-6-8-13(9-7-12)21(24)25/h1-2,4-9H,3,10-11H2,(H,19,27)
InChIKey
HBHYJPAKSKKFEZ-UHFFFAOYSA-N
Compound name
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.07324 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08052 187.3
[M+Na]+ 408.06246 192.7
[M-H]- 384.06596 193.6
[M+NH4]+ 403.10706 199.2
[M+K]+ 424.03640 183.7
[M+H-H2O]+ 368.07050 183.5
[M+HCOO]- 430.07144 204.9
[M+CH3COO]- 444.08709 212.1
[M+Na-2H]- 406.04791 190.0
[M]+ 385.07269 188.8
[M]- 385.07379 188.8
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.