CID 10220091

2543-46-6

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
2
Annotation Hits

0
References

47
Patents

220.12119 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 152.7
[M+Na]+ 243.110408 161.9
[M-H]- 219.113914 155.7
[M+NH4]+ 238.155013 169.1
[M+K]+ 259.084348 159.8
[M+H-H2O]+ 203.118450 140.3
[M+HCOO]- 265.119391 171.9
[M+CH3COO]- 279.135041 203.7
[M+Na-2H]- 241.095856 157.1
[M]+ 220.12064142 149.6
[M]- 220.12173858 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