CID 384585

Nsc674598

Structural Information

Molecular Formula
C16H24N8
SMILES
C1CN(CCN(CCN(CCN1CC#N)CC#N)CC#N)CC#N
InChI
InChI=1S/C16H24N8/c17-1-5-21-9-11-22(6-2-18)13-15-24(8-4-20)16-14-23(7-3-19)12-10-21/h5-16H2
InChIKey
GCADYWACTRNALY-UHFFFAOYSA-N
Compound name
2-[4,7,10-tris(cyanomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

328.2124 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21968 157.0
[M+Na]+ 351.20162 160.0
[M-H]- 327.20512 157.9
[M+NH4]+ 346.24622 158.1
[M+K]+ 367.17556 158.6
[M+H-H2O]+ 311.20966 147.8
[M+HCOO]- 373.21060 156.0
[M+CH3COO]- 387.22625 249.4
[M+Na-2H]- 349.18707 154.2
[M]+ 328.21185 150.1
[M]- 328.21295 150.1
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