CID 68521795

1222165-78-7

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

22
Patents

246.13683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.144106 165.3
[M+Na]+ 269.126048 172.9
[M-H]- 245.129554 166.6
[M+NH4]+ 264.170653 180.0
[M+K]+ 285.099988 169.4
[M+H-H2O]+ 229.134090 152.8
[M+HCOO]- 291.135031 181.8
[M+CH3COO]- 305.150681 202.7
[M+Na-2H]- 267.111496 167.4
[M]+ 246.13628142 159.1
[M]- 246.13737858 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