CID 2779812

423769-78-2

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC1=C(C(=C(N1C2CC2)C)C(=O)O)C(=O)C
InChI
InChI=1S/C12H15NO3/c1-6-10(8(3)14)11(12(15)16)7(2)13(6)9-4-5-9/h9H,4-5H2,1-3H3,(H,15,16)
InChIKey
JSEIYOKZAHNTFI-UHFFFAOYSA-N
Compound name
4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

221.1052 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 147.2
[M+Na]+ 244.09442 158.2
[M-H]- 220.09792 153.1
[M+NH4]+ 239.13902 161.3
[M+K]+ 260.06836 153.9
[M+H-H2O]+ 204.10246 141.5
[M+HCOO]- 266.10340 167.9
[M+CH3COO]- 280.11905 192.7
[M+Na-2H]- 242.07987 146.7
[M]+ 221.10465 152.0
[M]- 221.10575 152.0
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