CID 70304

P-tolyl chloroformate

Structural Information

Molecular Formula
C8H7ClO2
SMILES
CC1=CC=C(C=C1)OC(=O)Cl
InChI
InChI=1S/C8H7ClO2/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3
InChIKey
XOFZPIYYMJUNRG-UHFFFAOYSA-N
Compound name
(4-methylphenyl) carbonochloridate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1178
Patents

170.01346 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.020736 129.5
[M+Na]+ 193.002678 139.2
[M-H]- 169.006184 133.7
[M+NH4]+ 188.047283 151.1
[M+K]+ 208.976618 136.5
[M+H-H2O]+ 153.010720 125.2
[M+HCOO]- 215.011661 149.7
[M+CH3COO]- 229.027311 176.6
[M+Na-2H]- 190.988126 136.1
[M]+ 170.01291142 133.0
[M]- 170.01400858 133.0
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