CID 7130735

867329-95-1

Structural Information

Molecular Formula
C11H13NO5
SMILES
CC1=C(NC(=C1C(=O)OC)CC(=O)O)C(=O)C
InChI
InChI=1S/C11H13NO5/c1-5-9(11(16)17-3)7(4-8(14)15)12-10(5)6(2)13/h12H,4H2,1-3H3,(H,14,15)
InChIKey
RTSUJTLZRWKLSV-UHFFFAOYSA-N
Compound name
2-(5-acetyl-3-methoxycarbonyl-4-methyl-1H-pyrrol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

239.07938 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08666 150.3
[M+Na]+ 262.06860 158.3
[M-H]- 238.07210 150.6
[M+NH4]+ 257.11320 167.2
[M+K]+ 278.04254 156.7
[M+H-H2O]+ 222.07664 144.8
[M+HCOO]- 284.07758 169.2
[M+CH3COO]- 298.09323 188.4
[M+Na-2H]- 260.05405 148.8
[M]+ 239.07883 152.6
[M]- 239.07993 152.6
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