CID 10220091

2544-13-0

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C[C@](CC1=CC(=C(C=C1)OC)OC)(C#N)N
InChI
InChI=1S/C12H16N2O2/c1-12(14,8-13)7-9-4-5-10(15-2)11(6-9)16-3/h4-6H,7,14H2,1-3H3/t12-/m0/s1
InChIKey
GEFHJACVQBNFFP-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

220.12119 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 152.7
[M+Na]+ 243.11041 161.9
[M-H]- 219.11391 155.7
[M+NH4]+ 238.15501 169.1
[M+K]+ 259.08435 159.8
[M+H-H2O]+ 203.11845 140.3
[M+HCOO]- 265.11939 171.9
[M+CH3COO]- 279.13504 203.7
[M+Na-2H]- 241.09586 157.1
[M]+ 220.12064 149.6
[M]- 220.12174 149.6
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