CID 1517919

Ml150

Structural Information

Molecular Formula
C17H17N9S
SMILES
CN(C)C1=NC(=NC(=N1)N)CSC2=NN=NN2C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C17H17N9S/c1-25(2)16-20-14(19-15(18)21-16)10-27-17-22-23-24-26(17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKey
KEGAOGGMAQQKFO-UHFFFAOYSA-N
Compound name
2-N,2-N-dimethyl-6-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9
Patents

379.13275 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.140026 187.0
[M+Na]+ 402.121968 199.2
[M-H]- 378.125474 191.4
[M+NH4]+ 397.166573 193.0
[M+K]+ 418.095908 190.7
[M+H-H2O]+ 362.130010 175.7
[M+HCOO]- 424.130951 201.4
[M+CH3COO]- 438.146601 196.1
[M+Na-2H]- 400.107416 191.7
[M]+ 379.13220142 191.8
[M]- 379.13329858 191.8
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