CID 6454306

61912-28-5

Structural Information

Molecular Formula
C18H34N12
SMILES
C(CCCCCCNC1=NC(=NC(=N1)N)N)CCCCCNC2=NC(=NC(=N2)N)N
InChI
InChI=1S/C18H34N12/c19-13-25-14(20)28-17(27-13)23-11-9-7-5-3-1-2-4-6-8-10-12-24-18-29-15(21)26-16(22)30-18/h1-12H2,(H5,19,20,23,25,27,28)(H5,21,22,24,26,29,30)
InChIKey
DVBLMQVWQDZIIF-UHFFFAOYSA-N
Compound name
2-N-[12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecyl]-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

418.30295 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.310226 196.9
[M+Na]+ 441.292168 201.1
[M-H]- 417.295674 195.1
[M+NH4]+ 436.336773 197.5
[M+K]+ 457.266108 193.9
[M+H-H2O]+ 401.300210 184.3
[M+HCOO]- 463.301151 216.0
[M+CH3COO]- 477.316801 244.2
[M+Na-2H]- 439.277616 201.9
[M]+ 418.30240142 194.6
[M]- 418.30349858 194.6
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