CID 419582

Nsc180824

Structural Information

Molecular Formula
C16H32N4
SMILES
CC1=NCCNC(CC(=NCCNC(C1)(C)C)C)(C)C
InChI
InChI=1S/C16H32N4/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13/h19-20H,7-12H2,1-6H3
InChIKey
GCDVVDACUSFVPY-UHFFFAOYSA-N
Compound name
5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

35
Patents

280.2627 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.26998 171.6
[M+Na]+ 303.25192 177.6
[M-H]- 279.25542 165.7
[M+NH4]+ 298.29652 182.5
[M+K]+ 319.22586 174.2
[M+H-H2O]+ 263.25996 167.0
[M+HCOO]- 325.26090 180.7
[M+CH3COO]- 339.27655 191.4
[M+Na-2H]- 301.23737 172.6
[M]+ 280.26215 162.3
[M]- 280.26325 162.3
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