CID 461163

162152-03-6

Structural Information

Molecular Formula
C16H17NO4
SMILES
CCN1C(=C(C(=C1CC2=CC=CC=C2)C(=O)O)C(=O)O)C
InChI
InChI=1S/C16H17NO4/c1-3-17-10(2)13(15(18)19)14(16(20)21)12(17)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
VXEACWRQQKJMQE-UHFFFAOYSA-N
Compound name
2-benzyl-1-ethyl-5-methylpyrrole-3,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 165.0
[M+Na]+ 310.10497 173.0
[M-H]- 286.10847 168.6
[M+NH4]+ 305.14957 180.0
[M+K]+ 326.07891 169.3
[M+H-H2O]+ 270.11301 158.1
[M+HCOO]- 332.11395 184.4
[M+CH3COO]- 346.12960 198.7
[M+Na-2H]- 308.09042 163.6
[M]+ 287.11520 167.1
[M]- 287.11630 167.1
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.