CID 15002716

6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7h-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine

Structural Information

Molecular Formula
C24H35N5O3S
SMILES
CCCCCCCCCCCCC(C1=NN=C2N1N=C(CS2)C)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H35N5O3S/c1-3-4-5-6-7-8-9-10-11-12-13-22(32-21-16-14-20(15-17-21)29(30)31)23-25-26-24-28(23)27-19(2)18-33-24/h14-17,22H,3-13,18H2,1-2H3
InChIKey
XCGSYHFAACZKST-UHFFFAOYSA-N
Compound name
6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

473.24606 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.25334 215.6
[M+Na]+ 496.23528 218.0
[M-H]- 472.23878 216.7
[M+NH4]+ 491.27988 220.4
[M+K]+ 512.20922 207.8
[M+H-H2O]+ 456.24332 208.6
[M+HCOO]- 518.24426 225.6
[M+CH3COO]- 532.25991 231.2
[M+Na-2H]- 494.22073 215.2
[M]+ 473.24551 219.8
[M]- 473.24661 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe