CID 66523307

1135125-14-2

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(N2)C(=O)O
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-5-4-9-8(7-15)6-10(14-9)11(16)17/h6,14H,4-5,7H2,1-3H3,(H,16,17)
InChIKey
XLSHSCVDYZJSBV-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

266.12665 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.133926 162.3
[M+Na]+ 289.115868 168.5
[M-H]- 265.119374 161.3
[M+NH4]+ 284.160473 177.7
[M+K]+ 305.089808 166.2
[M+H-H2O]+ 249.123910 156.4
[M+HCOO]- 311.124851 175.2
[M+CH3COO]- 325.140501 190.9
[M+Na-2H]- 287.101316 163.6
[M]+ 266.12610142 160.8
[M]- 266.12719858 160.8
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

patents stripe