CID 38319

(4-butylaminophenyl)acetic acid

Structural Information

Molecular Formula
C12H17NO2
SMILES
CCCCNC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C12H17NO2/c1-2-3-8-13-11-6-4-10(5-7-11)9-12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15)
InChIKey
PVFUUYALLTVJOL-UHFFFAOYSA-N
Compound name
2-[4-(butylamino)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

207.12593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.133206 147.5
[M+Na]+ 230.115148 153.2
[M-H]- 206.118654 149.5
[M+NH4]+ 225.159753 165.5
[M+K]+ 246.089088 150.5
[M+H-H2O]+ 190.123190 141.2
[M+HCOO]- 252.124131 170.3
[M+CH3COO]- 266.139781 187.8
[M+Na-2H]- 228.100596 151.9
[M]+ 207.12538142 147.8
[M]- 207.12647858 147.8
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