CID 132327911

2137581-76-9

Structural Information

Molecular Formula
C11H17NO2
SMILES
CC(C)C1=CC(=C(N1)C(C)C)C(=O)O
InChI
InChI=1S/C11H17NO2/c1-6(2)9-5-8(11(13)14)10(12-9)7(3)4/h5-7,12H,1-4H3,(H,13,14)
InChIKey
QHUDEYQWJJPECU-UHFFFAOYSA-N
Compound name
2,5-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.12593 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.133206 145.7
[M+Na]+ 218.115148 152.7
[M-H]- 194.118654 145.7
[M+NH4]+ 213.159753 164.5
[M+K]+ 234.089088 150.5
[M+H-H2O]+ 178.123190 140.3
[M+HCOO]- 240.124131 163.7
[M+CH3COO]- 254.139781 183.0
[M+Na-2H]- 216.100596 144.5
[M]+ 195.12538142 144.8
[M]- 195.12647858 144.8
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

No patent data available for this compound.