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]+ 223.14411 152.1
[M+Na]+ 245.12605 158.1
[M-H]- 221.12955 155.4
[M+NH4]+ 240.17065 169.8
[M+K]+ 261.09999 156.5
[M+H-H2O]+ 205.13409 145.4
[M+HCOO]- 267.13503 175.7
[M+CH3COO]- 281.15068 196.3
[M+Na-2H]- 243.11150 154.2
[M]+ 222.13628 152.1
[M]- 222.13738 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.