CID 3587084

(4-bromo-2-isopropylanilino)acetic acid

Structural Information

Molecular Formula
C11H14BrNO2
SMILES
CC(C)C1=C(C=CC(=C1)Br)NCC(=O)O
InChI
InChI=1S/C11H14BrNO2/c1-7(2)9-5-8(12)3-4-10(9)13-6-11(14)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKey
CLLLMXROYIJRFO-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-propan-2-ylanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.02078 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.02806 153.5
[M+Na]+ 294.01000 163.0
[M-H]- 270.01350 158.3
[M+NH4]+ 289.05460 172.5
[M+K]+ 309.98394 151.6
[M+H-H2O]+ 254.01804 152.6
[M+HCOO]- 316.01898 172.8
[M+CH3COO]- 330.03463 196.5
[M+Na-2H]- 291.99545 157.3
[M]+ 271.02023 171.4
[M]- 271.02133 171.4
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.