CID 504240

[3-(3-chloroprop-2-ynyl)phenyl]carbamic acid

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
C1=CC(=CC(=C1)NC(=O)O)CC#CCl
InChI
InChI=1S/C10H8ClNO2/c11-6-2-4-8-3-1-5-9(7-8)12-10(13)14/h1,3,5,7,12H,4H2,(H,13,14)
InChIKey
XGPPYCDGYNEXKI-UHFFFAOYSA-N
Compound name
[3-(3-chloroprop-2-ynyl)phenyl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.02435 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03163 146.0
[M+Na]+ 232.01357 156.4
[M-H]- 208.01707 147.0
[M+NH4]+ 227.05817 162.8
[M+K]+ 247.98751 150.4
[M+H-H2O]+ 192.02161 135.3
[M+HCOO]- 254.02255 159.7
[M+CH3COO]- 268.03820 190.5
[M+Na-2H]- 229.99902 149.9
[M]+ 209.02380 141.2
[M]- 209.02490 141.2
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

No patent data available for this compound.