PubChemLite - 291775-53-6 (C12H19NO4)

Structural Information

Molecular Formula

C₁₂H₁₉NO₄

SMILES

CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O

InChI

InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9-/m1/s1

InChIKey

IFAMSTPTNRJBRG-HRDYMLBCSA-N

Compound name

(1S,3R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	242.13869	158.3
[M+Na]+	264.12063	164.5
[M-H]-	240.12413	158.5
[M+NH4]+	259.16523	179.2
[M+K]+	280.09457	163.6
[M+H-H2O]+	224.12867	154.5
[M+HCOO]-	286.12961	173.3
[M+CH3COO]-	300.14526	189.4
[M+Na-2H]-	262.10608	158.4
[M]+	241.13086	159.0
[M]-	241.13196	159.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

242.13869

158.3

[M+Na]+

264.12063

164.5

[M-H]-

240.12413

158.5

[M+NH4]+

259.16523

179.2

[M+K]+

280.09457

163.6

[M+H-H2O]+

224.12867

154.5

[M+HCOO]-

286.12961

173.3

[M+CH3COO]-

300.14526

189.4

[M+Na-2H]-

262.10608

158.4

[M]+

241.13086

159.0

[M]-

241.13196

159.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

291775-53-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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