CID 427710

(2-isocyanoethyl)benzene

Structural Information

Molecular Formula
C9H9N
SMILES
[C-]#[N+]CCC1=CC=CC=C1
InChI
InChI=1S/C9H9N/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2
InChIKey
XIJXCJCWHKUKAW-UHFFFAOYSA-N
Compound name
2-isocyanoethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

281
Patents

131.0735 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 132.5
[M+Na]+ 154.06272 141.8
[M-H]- 130.06622 134.4
[M+NH4]+ 149.10732 151.4
[M+K]+ 170.03666 133.7
[M+H-H2O]+ 114.07076 125.3
[M+HCOO]- 176.07170 152.5
[M+CH3COO]- 190.08735 177.5
[M+Na-2H]- 152.04817 140.6
[M]+ 131.07295 124.3
[M]- 131.07405 124.3
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