CID 503776

Amd3454

Structural Information

Molecular Formula
C16H28ClN5
SMILES
C1CNCCNCCCN(CCNC1)CC2=CN=C(C=C2)Cl
InChI
InChI=1S/C16H28ClN5/c17-16-4-3-15(13-21-16)14-22-11-2-7-19-9-8-18-5-1-6-20-10-12-22/h3-4,13,18-20H,1-2,5-12,14H2
InChIKey
TWMUCWSCCIHOGL-UHFFFAOYSA-N
Compound name
1-[(6-chloropyridin-3-yl)methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

325.20334 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21062 178.0
[M+Na]+ 348.19256 179.2
[M-H]- 324.19606 170.0
[M+NH4]+ 343.23716 180.0
[M+K]+ 364.16650 172.2
[M+H-H2O]+ 308.20060 169.3
[M+HCOO]- 370.20154 177.6
[M+CH3COO]- 384.21719 180.9
[M+Na-2H]- 346.17801 177.5
[M]+ 325.20279 162.1
[M]- 325.20389 162.1
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