CID 13305

Lambast

Structural Information

Molecular Formula
C12H23N5O2S
SMILES
COCCCNC1=NC(=NC(=N1)SC)NCCCOC
InChI
InChI=1S/C12H23N5O2S/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
FBMDQVBGIYSDTI-UHFFFAOYSA-N
Compound name
2-N,4-N-bis(3-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

274
Patents

301.15726 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16454 168.0
[M+Na]+ 324.14648 174.2
[M-H]- 300.14998 167.2
[M+NH4]+ 319.19108 179.4
[M+K]+ 340.12042 170.5
[M+H-H2O]+ 284.15452 158.5
[M+HCOO]- 346.15546 184.8
[M+CH3COO]- 360.17111 208.4
[M+Na-2H]- 322.13193 171.3
[M]+ 301.15671 174.5
[M]- 301.15781 174.5
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