CID 4121362

198488-13-0

Structural Information

Molecular Formula
C14H21NO4
SMILES
CC1=C(NC(=C1CCC(=O)O)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H21NO4/c1-8-10(6-7-11(16)17)9(2)15-12(8)13(18)19-14(3,4)5/h15H,6-7H2,1-5H3,(H,16,17)
InChIKey
MZMNPNUCPTYRFH-UHFFFAOYSA-N
Compound name
3-[2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

267.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.15434 162.7
[M+Na]+ 290.13628 170.0
[M-H]- 266.13978 162.8
[M+NH4]+ 285.18088 179.0
[M+K]+ 306.11022 167.8
[M+H-H2O]+ 250.14432 157.5
[M+HCOO]- 312.14526 179.7
[M+CH3COO]- 326.16091 194.7
[M+Na-2H]- 288.12173 161.8
[M]+ 267.14651 165.5
[M]- 267.14761 165.5
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

patents stripe