CID 1551302

Allocupreide sodium

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
C=CCNC(=S)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C11H12N2O2S/c1-2-6-12-11(16)13-9-5-3-4-8(7-9)10(14)15/h2-5,7H,1,6H2,(H,14,15)(H2,12,13,16)
InChIKey
MYBKTPCYKBHNTE-UHFFFAOYSA-N
Compound name
3-(prop-2-enylcarbamothioylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

236.06195 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06923 153.0
[M+Na]+ 259.05117 161.5
[M+NH4]+ 254.09577 159.5
[M+K]+ 275.02511 154.7
[M-H]- 235.05467 154.2
[M+Na-2H]- 257.03662 157.0
[M]+ 236.06140 154.6
[M]- 236.06250 154.6
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