CID 519905

(1-isocyanoethyl)benzene

Structural Information

Molecular Formula
C9H9N
SMILES
CC(C1=CC=CC=C1)[N+]#[C-]
InChI
InChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3
InChIKey
KCCAPMXVCPVFEH-UHFFFAOYSA-N
Compound name
1-isocyanoethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

236
Patents

131.0735 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 133.4
[M+Na]+ 154.06272 142.5
[M-H]- 130.06622 135.4
[M+NH4]+ 149.10732 152.3
[M+K]+ 170.03666 134.7
[M+H-H2O]+ 114.07076 126.2
[M+HCOO]- 176.07170 152.5
[M+CH3COO]- 190.08735 178.1
[M+Na-2H]- 152.04817 140.2
[M]+ 131.07295 124.5
[M]- 131.07405 124.5
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