CID 389615

Nsc685961

Structural Information

Molecular Formula
C12H27N3O2
SMILES
CC(C)(C)OC(=O)N(CCCCN)CCCN
InChI
InChI=1S/C12H27N3O2/c1-12(2,3)17-11(16)15(10-6-8-14)9-5-4-7-13/h4-10,13-14H2,1-3H3
InChIKey
LXFKQBNEHNLMRB-UHFFFAOYSA-N
Compound name
tert-butyl N-(4-aminobutyl)-N-(3-aminopropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

245.21033 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.21761 163.6
[M+Na]+ 268.19955 166.5
[M-H]- 244.20305 163.4
[M+NH4]+ 263.24415 180.4
[M+K]+ 284.17349 166.7
[M+H-H2O]+ 228.20759 156.9
[M+HCOO]- 290.20853 185.8
[M+CH3COO]- 304.22418 204.6
[M+Na-2H]- 266.18500 164.7
[M]+ 245.20978 164.6
[M]- 245.21088 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe