CID 12674170

1-(2-chloroethyl)pyrrole

Structural Information

Molecular Formula
C6H8ClN
SMILES
C1=CN(C=C1)CCCl
InChI
InChI=1S/C6H8ClN/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2
InChIKey
CZYATLREQUGMIQ-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

129.03453 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.04181 123.5
[M+Na]+ 152.02375 132.8
[M-H]- 128.02725 125.5
[M+NH4]+ 147.06835 146.8
[M+K]+ 167.99769 130.0
[M+H-H2O]+ 112.03179 118.1
[M+HCOO]- 174.03273 143.7
[M+CH3COO]- 188.04838 169.2
[M+Na-2H]- 150.00920 130.4
[M]+ 129.03398 125.2
[M]- 129.03508 125.2
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