CID 9574999

Ads-j6

Structural Information

Molecular Formula
C19H16N2O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)O/N=C(/C)\C2=CC3=CC=CC=C3OC2=O
InChI
InChI=1S/C19H16N2O6S/c1-12-7-9-15(10-8-12)28(24,25)21-19(23)27-20-13(2)16-11-14-5-3-4-6-17(14)26-18(16)22/h3-11H,1-2H3,(H,21,23)/b20-13-
InChIKey
GIBKOWLXXALETO-MOSHPQCFSA-N
Compound name
[(Z)-1-(2-oxochromen-3-yl)ethylideneamino] N-(4-methylphenyl)sulfonylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

400.0729 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08018 190.0
[M+Na]+ 423.06212 197.3
[M-H]- 399.06562 199.7
[M+NH4]+ 418.10672 200.6
[M+K]+ 439.03606 195.4
[M+H-H2O]+ 383.07016 181.1
[M+HCOO]- 445.07110 208.3
[M+CH3COO]- 459.08675 224.1
[M+Na-2H]- 421.04757 196.0
[M]+ 400.07235 196.8
[M]- 400.07345 196.8
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