CID 485406

3-((isopropylamino)methyl)benzonitrile

Structural Information

Molecular Formula
C11H14N2
SMILES
CC(C)NCC1=CC(=CC=C1)C#N
InChI
InChI=1S/C11H14N2/c1-9(2)13-8-11-5-3-4-10(6-11)7-12/h3-6,9,13H,8H2,1-2H3
InChIKey
CMQLCPBTRMQLEP-UHFFFAOYSA-N
Compound name
3-[(propan-2-ylamino)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

174.11569 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.12297 141.4
[M+Na]+ 197.10491 149.9
[M-H]- 173.10841 144.5
[M+NH4]+ 192.14951 159.4
[M+K]+ 213.07885 146.9
[M+H-H2O]+ 157.11295 128.9
[M+HCOO]- 219.11389 161.6
[M+CH3COO]- 233.12954 197.3
[M+Na-2H]- 195.09036 146.3
[M]+ 174.11514 135.9
[M]- 174.11624 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe