CID 38322

(4-propargylaminophenyl)acetic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
C#CCNC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C11H11NO2/c1-2-7-12-10-5-3-9(4-6-10)8-11(13)14/h1,3-6,12H,7-8H2,(H,13,14)
InChIKey
UNQMRPKYKPITJO-UHFFFAOYSA-N
Compound name
2-[4-(prop-2-ynylamino)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

189.07898 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 144.2
[M+Na]+ 212.06820 153.0
[M-H]- 188.07170 145.0
[M+NH4]+ 207.11280 160.6
[M+K]+ 228.04214 148.8
[M+H-H2O]+ 172.07624 132.3
[M+HCOO]- 234.07718 161.5
[M+CH3COO]- 248.09283 191.0
[M+Na-2H]- 210.05365 148.0
[M]+ 189.07843 138.0
[M]- 189.07953 138.0
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