CID 72214249

1414958-79-4

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CN2
InChI
InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-7-5-10-9(8-14)4-6-13-10/h4,6,13H,5,7-8H2,1-3H3
InChIKey
UNZQCIQMMSQIKM-UHFFFAOYSA-N
Compound name
tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

222.13683 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.14411 153.7
[M+Na]+ 245.12605 160.2
[M-H]- 221.12955 153.8
[M+NH4]+ 240.17065 171.7
[M+K]+ 261.09999 157.7
[M+H-H2O]+ 205.13409 147.3
[M+HCOO]- 267.13503 169.0
[M+CH3COO]- 281.15068 184.7
[M+Na-2H]- 243.11150 157.3
[M]+ 222.13628 151.7
[M]- 222.13738 151.7
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