CID 142431904

138149-96-9

Structural Information

Molecular Formula
C10H7N3O4S
SMILES
CS/C(=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/b11-10-
InChIKey
LVRHKKSAXKLFDG-KHPPLWFESA-N
Compound name
methyl (2Z)-N-nitro-1,3-dioxoisoindole-2-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 154.3
[M+Na]+ 288.00494 162.4
[M-H]- 264.00844 159.5
[M+NH4]+ 283.04954 172.4
[M+K]+ 303.97888 155.8
[M+H-H2O]+ 248.01298 152.4
[M+HCOO]- 310.01392 174.5
[M+CH3COO]- 324.02957 190.7
[M+Na-2H]- 285.99039 158.8
[M]+ 265.01517 155.6
[M]- 265.01627 155.6
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

patents stripe