CID 527528

1-butyl-2,5-dimethyl-1h-pyrrole

Structural Information

Molecular Formula
C10H17N
SMILES
CCCCN1C(=CC=C1C)C
InChI
InChI=1S/C10H17N/c1-4-5-8-11-9(2)6-7-10(11)3/h6-7H,4-5,8H2,1-3H3
InChIKey
JGKOPBGMDUJNPF-UHFFFAOYSA-N
Compound name
1-butyl-2,5-dimethylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

151.1361 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.143376 133.8
[M+Na]+ 174.125318 142.7
[M-H]- 150.128824 136.3
[M+NH4]+ 169.169923 156.3
[M+K]+ 190.099258 140.8
[M+H-H2O]+ 134.133360 128.0
[M+HCOO]- 196.134301 157.5
[M+CH3COO]- 210.149951 179.5
[M+Na-2H]- 172.110766 137.8
[M]+ 151.13555142 136.1
[M]- 151.13664858 136.1
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