CID 85788112

Carboxin m8

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CSC(=O)C(=O)NC1=CC=CC=C1
InChI
InChI=1S/C9H9NO2S/c1-13-9(12)8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11)
InChIKey
NHYMAYFUEPPSTD-UHFFFAOYSA-N
Compound name
S-methyl 2-anilino-2-oxoethanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

195.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 140.7
[M+Na]+ 218.024618 147.5
[M-H]- 194.028124 144.5
[M+NH4]+ 213.069223 160.2
[M+K]+ 233.998558 145.2
[M+H-H2O]+ 178.032660 134.5
[M+HCOO]- 240.033601 159.7
[M+CH3COO]- 254.049251 181.9
[M+Na-2H]- 216.010066 143.7
[M]+ 195.03485142 141.9
[M]- 195.03594858 141.9
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

No patent data available for this compound.