CID 369506

Nsc641286

Structural Information

Molecular Formula
C19H35N5
SMILES
CN1CCCNCCN(CCCN(CC1)C)CCC2=CC=CC=N2
InChI
InChI=1S/C19H35N5/c1-22-12-5-9-20-11-16-24(14-6-13-23(2)18-17-22)15-8-19-7-3-4-10-21-19/h3-4,7,10,20H,5-6,8-9,11-18H2,1-2H3
InChIKey
YRVNCVABXMBHRD-UHFFFAOYSA-N
Compound name
1,4-dimethyl-8-(2-pyridin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.28925 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.29653 185.1
[M+Na]+ 356.27847 186.3
[M-H]- 332.28197 179.9
[M+NH4]+ 351.32307 187.7
[M+K]+ 372.25241 181.5
[M+H-H2O]+ 316.28651 175.7
[M+HCOO]- 378.28745 191.4
[M+CH3COO]- 392.30310 188.9
[M+Na-2H]- 354.26392 183.7
[M]+ 333.28870 172.3
[M]- 333.28980 172.3
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

No patent data available for this compound.