CID 3015967

2-chloro-1-ethoxy-4-isocyanatobenzene

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
CCOC1=C(C=C(C=C1)N=C=O)Cl
InChI
InChI=1S/C9H8ClNO2/c1-2-13-9-4-3-7(11-6-12)5-8(9)10/h3-5H,2H2,1H3
InChIKey
ZLCLNXPSGUUSBQ-UHFFFAOYSA-N
Compound name
2-chloro-1-ethoxy-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

197.02435 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.031626 137.1
[M+Na]+ 220.013568 147.3
[M-H]- 196.017074 142.6
[M+NH4]+ 215.058173 158.2
[M+K]+ 235.987508 144.2
[M+H-H2O]+ 180.021610 132.0
[M+HCOO]- 242.022551 160.5
[M+CH3COO]- 256.038201 186.5
[M+Na-2H]- 217.999016 144.3
[M]+ 197.02380142 142.3
[M]- 197.02489858 142.3
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