CID 2757783

1-chloro-4-(2-isocyanoethyl)benzene

Structural Information

Molecular Formula
C9H8ClN
SMILES
[C-]#[N+]CCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H8ClN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2
InChIKey
WRUGNOIFVUHFFV-UHFFFAOYSA-N
Compound name
1-chloro-4-(2-isocyanoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

165.03453 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04181 139.1
[M+Na]+ 188.02375 149.7
[M-H]- 164.02725 140.9
[M+NH4]+ 183.06835 157.7
[M+K]+ 203.99769 139.8
[M+H-H2O]+ 148.03179 132.8
[M+HCOO]- 210.03273 154.9
[M+CH3COO]- 224.04838 181.9
[M+Na-2H]- 186.00920 145.8
[M]+ 165.03398 132.8
[M]- 165.03508 132.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe