CID 43730599

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

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC1=C(C=CC(=C1)C(=O)OC)NC(C)C
InChI
InChI=1S/C12H17NO2/c1-8(2)13-11-6-5-10(7-9(11)3)12(14)15-4/h5-8,13H,1-4H3
InChIKey
NMJWHSNUDASHKI-UHFFFAOYSA-N
Compound name
methyl 3-methyl-4-(propan-2-ylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 146.9
[M+Na]+ 230.115148 153.8
[M-H]- 206.118654 150.8
[M+NH4]+ 225.159753 166.0
[M+K]+ 246.089088 152.6
[M+H-H2O]+ 190.123190 140.8
[M+HCOO]- 252.124131 170.2
[M+CH3COO]- 266.139781 191.8
[M+Na-2H]- 228.100596 149.9
[M]+ 207.12538142 148.8
[M]- 207.12647858 148.8
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