CID 449798

112057-91-7

Structural Information

Molecular Formula
C10H11NO
SMILES
COC1=CC=C(C=C1)CC[N+]#[C-]
InChI
InChI=1S/C10H11NO/c1-11-8-7-9-3-5-10(12-2)6-4-9/h3-6H,7-8H2,2H3
InChIKey
PDTUZGARTMXQDY-UHFFFAOYSA-N
Compound name
1-(2-isocyanoethyl)-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

161.08406 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.091336 139.0
[M+Na]+ 184.073278 148.6
[M-H]- 160.076784 141.1
[M+NH4]+ 179.117883 157.1
[M+K]+ 200.047218 140.8
[M+H-H2O]+ 144.081320 131.6
[M+HCOO]- 206.082261 158.9
[M+CH3COO]- 220.097911 182.8
[M+Na-2H]- 182.058726 146.0
[M]+ 161.08351142 132.6
[M]- 161.08460858 132.6
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