CID 82790666

Ethyl 4-amino-3-[(propan-2-yl)amino]benzoate

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CCOC(=O)C1=CC(=C(C=C1)N)NC(C)C
InChI
InChI=1S/C12H18N2O2/c1-4-16-12(15)9-5-6-10(13)11(7-9)14-8(2)3/h5-8,14H,4,13H2,1-3H3
InChIKey
JOYWDDRYKFMBOO-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-(propan-2-ylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.13683 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 152.1
[M+Na]+ 245.126048 158.1
[M-H]- 221.129554 155.4
[M+NH4]+ 240.170653 169.8
[M+K]+ 261.099988 156.5
[M+H-H2O]+ 205.134090 145.4
[M+HCOO]- 267.135031 175.7
[M+CH3COO]- 281.150681 196.3
[M+Na-2H]- 243.111496 154.2
[M]+ 222.13628142 152.1
[M]- 222.13737858 152.1
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.