CID 449800

63609-01-8

Structural Information

Molecular Formula
C11H13NO2
SMILES
COC1=C(C=C(C=C1)CC[N+]#[C-])OC
InChI
InChI=1S/C11H13NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8H,6-7H2,2-3H3
InChIKey
FKKDZMFJEOVSSW-UHFFFAOYSA-N
Compound name
4-(2-isocyanoethyl)-1,2-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

191.09464 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10192 145.3
[M+Na]+ 214.08386 155.2
[M-H]- 190.08736 147.5
[M+NH4]+ 209.12846 162.5
[M+K]+ 230.05780 147.7
[M+H-H2O]+ 174.09190 137.7
[M+HCOO]- 236.09284 165.1
[M+CH3COO]- 250.10849 188.2
[M+Na-2H]- 212.06931 151.3
[M]+ 191.09409 140.7
[M]- 191.09519 140.7
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