CID 68521795

Schembl3128034

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CC(C)(C)OC(=O)NCC#CC1=CC(=CC=C1)N
InChI
InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,9,15H2,1-3H3,(H,16,17)
InChIKey
LNKMJLSNBNBKHT-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-(3-aminophenyl)prop-2-ynyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

246.13683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14411 165.3
[M+Na]+ 269.12605 172.9
[M-H]- 245.12955 166.6
[M+NH4]+ 264.17065 180.0
[M+K]+ 285.09999 169.4
[M+H-H2O]+ 229.13409 152.8
[M+HCOO]- 291.13503 181.8
[M+CH3COO]- 305.15068 202.7
[M+Na-2H]- 267.11150 167.4
[M]+ 246.13628 159.1
[M]- 246.13738 159.1
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

patents stripe