CID 16211634

2-(1-pyrenyl)ethyl chloroformate

Structural Information

Molecular Formula
C19H13ClO2
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCOC(=O)Cl
InChI
InChI=1S/C19H13ClO2/c20-19(21)22-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9H,10-11H2
InChIKey
VEQBZYDZNNCKFN-UHFFFAOYSA-N
Compound name
2-pyren-1-ylethyl carbonochloridate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

308.0604 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06768 168.7
[M+Na]+ 331.04962 178.9
[M-H]- 307.05312 173.7
[M+NH4]+ 326.09422 188.0
[M+K]+ 347.02356 172.4
[M+H-H2O]+ 291.05766 161.5
[M+HCOO]- 353.05860 184.2
[M+CH3COO]- 367.07425 180.7
[M+Na-2H]- 329.03507 177.6
[M]+ 308.05985 176.6
[M]- 308.06095 176.6
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