CID 55253042

1-ethyl-2-isocyano-3-methylbenzene

Structural Information

Molecular Formula
C10H11N
SMILES
CCC1=CC=CC(=C1[N+]#[C-])C
InChI
InChI=1S/C10H11N/c1-4-9-7-5-6-8(2)10(9)11-3/h5-7H,4H2,1-2H3
InChIKey
XVHOBCRLMTUWTH-UHFFFAOYSA-N
Compound name
1-ethyl-2-isocyano-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

145.08914 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.09642 135.3
[M+Na]+ 168.07836 145.9
[M-H]- 144.08186 137.9
[M+NH4]+ 163.12296 154.4
[M+K]+ 184.05230 137.7
[M+H-H2O]+ 128.08640 128.5
[M+HCOO]- 190.08734 155.1
[M+CH3COO]- 204.10299 182.0
[M+Na-2H]- 166.06381 141.8
[M]+ 145.08859 128.1
[M]- 145.08969 128.1
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