CID 117531902

1904262-13-0

Structural Information

Molecular Formula
C14H21BrN2O2
SMILES
CC(C)(C)OC(=O)NCCC(C1=CC(=CC=C1)Br)N
InChI
InChI=1S/C14H21BrN2O2/c1-14(2,3)19-13(18)17-8-7-12(16)10-5-4-6-11(15)9-10/h4-6,9,12H,7-8,16H2,1-3H3,(H,17,18)
InChIKey
HLDFLRXNWNQDQK-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-amino-3-(3-bromophenyl)propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

328.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08592 172.3
[M+Na]+ 351.06786 179.7
[M-H]- 327.07136 177.2
[M+NH4]+ 346.11246 189.1
[M+K]+ 367.04180 168.4
[M+H-H2O]+ 311.07590 170.2
[M+HCOO]- 373.07684 190.8
[M+CH3COO]- 387.09249 208.7
[M+Na-2H]- 349.05331 175.5
[M]+ 328.07809 190.1
[M]- 328.07919 190.1
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