CID 22026189

3,5-xylyl chloroformate

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC1=CC(=CC(=C1)OC(=O)Cl)C
InChI
InChI=1S/C9H9ClO2/c1-6-3-7(2)5-8(4-6)12-9(10)11/h3-5H,1-2H3
InChIKey
KLLAFPIQULNDBN-UHFFFAOYSA-N
Compound name
(3,5-dimethylphenyl) carbonochloridate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

184.02911 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 133.3
[M+Na]+ 207.018328 143.6
[M-H]- 183.021834 137.7
[M+NH4]+ 202.062933 154.7
[M+K]+ 222.992268 140.7
[M+H-H2O]+ 167.026370 129.2
[M+HCOO]- 229.027311 153.2
[M+CH3COO]- 243.042961 180.8
[M+Na-2H]- 205.003776 138.7
[M]+ 184.02856142 137.6
[M]- 184.02965858 137.6
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