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 152.1
[M+Na]+ 259.05117 157.6
[M-H]- 235.05467 154.1
[M+NH4]+ 254.09577 168.7
[M+K]+ 275.02511 153.1
[M+H-H2O]+ 219.05921 145.4
[M+HCOO]- 281.06015 169.9
[M+CH3COO]- 295.07580 191.5
[M+Na-2H]- 257.03662 153.4
[M]+ 236.06140 151.0
[M]- 236.06250 151.0
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