CID 88907

Isopropyl 3-amino-4-methylbenzoate

Structural Information

Molecular Formula
C11H15NO2
SMILES
CC1=C(C=C(C=C1)C(=O)OC(C)C)N
InChI
InChI=1S/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3
InChIKey
NQIWSFLRVNIRJU-UHFFFAOYSA-N
Compound name
propan-2-yl 3-amino-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

193.11028 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.11756 142.9
[M+Na]+ 216.09950 150.3
[M-H]- 192.10300 146.5
[M+NH4]+ 211.14410 162.3
[M+K]+ 232.07344 149.0
[M+H-H2O]+ 176.10754 137.0
[M+HCOO]- 238.10848 165.9
[M+CH3COO]- 252.12413 188.1
[M+Na-2H]- 214.08495 145.4
[M]+ 193.10973 143.4
[M]- 193.11083 143.4
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

patents stripe