CID 3000722

2215-20-5

Structural Information

Molecular Formula
C9H10N2O2S
SMILES
C1=CC=C(C=C1)NC(=S)NCC(=O)O
InChI
InChI=1S/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)
InChIKey
UWTLARNSDZXILM-UHFFFAOYSA-N
Compound name
2-(phenylcarbamothioylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

17
Patents

210.0463 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05358 144.2
[M+Na]+ 233.03552 149.5
[M-H]- 209.03902 146.3
[M+NH4]+ 228.08012 161.8
[M+K]+ 249.00946 146.1
[M+H-H2O]+ 193.04356 137.6
[M+HCOO]- 255.04450 162.6
[M+CH3COO]- 269.06015 185.1
[M+Na-2H]- 231.02097 147.2
[M]+ 210.04575 142.8
[M]- 210.04685 142.8
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