CID 90625

Einecs 246-489-6

Structural Information

Molecular Formula
C18H32N10S2
SMILES
CCNC1=NC(=NC(=N1)SSC2=NC(=NC(=N2)N(CC)CC)NCC)N(CC)CC
InChI
InChI=1S/C18H32N10S2/c1-7-19-13-21-15(27(9-3)10-4)25-17(23-13)29-30-18-24-14(20-8-2)22-16(26-18)28(11-5)12-6/h7-12H2,1-6H3,(H,19,21,23,25)(H,20,22,24,26)
InChIKey
YJMUGCWPZVMLMP-UHFFFAOYSA-N
Compound name
6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

452.22528 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.232556 201.1
[M+Na]+ 475.214498 207.2
[M-H]- 451.218004 202.3
[M+NH4]+ 470.259103 203.8
[M+K]+ 491.188438 199.7
[M+H-H2O]+ 435.222540 189.8
[M+HCOO]- 497.223481 210.6
[M+CH3COO]- 511.239131 247.8
[M+Na-2H]- 473.199946 203.0
[M]+ 452.22473142 207.9
[M]- 452.22582858 207.9
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