CID 9812890

2-amino-5-butylbenzonitrile

Structural Information

Molecular Formula
C11H14N2
SMILES
CCCCC1=CC(=C(C=C1)N)C#N
InChI
InChI=1S/C11H14N2/c1-2-3-4-9-5-6-11(13)10(7-9)8-12/h5-7H,2-4,13H2,1H3
InChIKey
UYTCHVNBUZZWCW-UHFFFAOYSA-N
Compound name
2-amino-5-butylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

174.11569 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.122966 140.4
[M+Na]+ 197.104908 150.0
[M-H]- 173.108414 143.4
[M+NH4]+ 192.149513 158.6
[M+K]+ 213.078848 146.4
[M+H-H2O]+ 157.112950 128.2
[M+HCOO]- 219.113891 161.0
[M+CH3COO]- 233.129541 196.9
[M+Na-2H]- 195.090356 145.0
[M]+ 174.11514142 135.0
[M]- 174.11623858 135.0
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