CID 460344

351472-73-6

Structural Information

Molecular Formula
C18H32N4
SMILES
CC1=CC=C(C=C1)CN2CCCNCCNCCCNCC2
InChI
InChI=1S/C18H32N4/c1-17-4-6-18(7-5-17)16-22-14-3-10-20-12-11-19-8-2-9-21-13-15-22/h4-7,19-21H,2-3,8-16H2,1H3
InChIKey
YYKNLRGFDMOOFB-UHFFFAOYSA-N
Compound name
1-[(4-methylphenyl)methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

304.2627 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.26998 176.8
[M+Na]+ 327.25192 176.6
[M-H]- 303.25542 170.2
[M+NH4]+ 322.29652 180.3
[M+K]+ 343.22586 170.7
[M+H-H2O]+ 287.25996 169.0
[M+HCOO]- 349.26090 181.9
[M+CH3COO]- 363.27655 180.2
[M+Na-2H]- 325.23737 175.9
[M]+ 304.26215 159.2
[M]- 304.26325 159.2
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