CID 73780

N,n-bis(2-cyanoethyl)aniline

Structural Information

Molecular Formula
C12H13N3
SMILES
C1=CC=C(C=C1)N(CCC#N)CCC#N
InChI
InChI=1S/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2
InChIKey
NSVHSAUVIFTVPN-UHFFFAOYSA-N
Compound name
3-[N-(2-cyanoethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

286
Patents

199.11095 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.11823 156.9
[M+Na]+ 222.10017 165.1
[M-H]- 198.10367 160.5
[M+NH4]+ 217.14477 169.4
[M+K]+ 238.07411 161.8
[M+H-H2O]+ 182.10821 141.0
[M+HCOO]- 244.10915 170.4
[M+CH3COO]- 258.12480 220.6
[M+Na-2H]- 220.08562 159.5
[M]+ 199.11040 149.5
[M]- 199.11150 149.5
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