CID 129750649

1,3-dihydro-n-nitro-1,3-dioxo-2h-isoindole-2-carboximidothioic acid methyl ester

Structural Information

Molecular Formula
C10H7N3O4S
SMILES
CSC(=N[N+](=O)[O-])N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C10H7N3O4S/c1-18-10(11-13(16)17)12-8(14)6-4-2-3-5-7(6)9(12)15/h2-5H,1H3
InChIKey
LVRHKKSAXKLFDG-UHFFFAOYSA-N
Compound name
methyl N-nitro-1,3-dioxoisoindole-2-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

265.01572 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02300 153.7
[M+Na]+ 288.00494 164.2
[M+NH4]+ 283.04954 160.6
[M+K]+ 303.97888 161.9
[M-H]- 264.00844 155.7
[M+Na-2H]- 285.99039 156.8
[M]+ 265.01517 155.7
[M]- 265.01627 155.7
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