CID 5278722

Chembl192093

Structural Information

Molecular Formula
C18H15N3O5S
SMILES
CC1=CC2=C(C=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O5S/c1-11-2-7-14-15(10-11)17(23)20(16(14)22)8-9-26-18(27)19-12-3-5-13(6-4-12)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,27)
InChIKey
BVGNIGVJBUDDIQ-UHFFFAOYSA-N
Compound name
O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] 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 187.5
[M+Na]+ 408.06246 193.7
[M-H]- 384.06596 194.1
[M+NH4]+ 403.10706 199.7
[M+K]+ 424.03640 184.7
[M+H-H2O]+ 368.07050 184.0
[M+HCOO]- 430.07144 205.0
[M+CH3COO]- 444.08709 213.3
[M+Na-2H]- 406.04791 189.6
[M]+ 385.07269 189.5
[M]- 385.07379 189.5
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.