CID 497699

7-nitro-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Structural Information

Molecular Formula
C16H9F3N4O2S2
SMILES
C1=CC(=CC=C1CSC2=NN=C3N2C4=C(S3)C=CC(=C4)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C16H9F3N4O2S2/c17-16(18,19)10-3-1-9(2-4-10)8-26-14-20-21-15-22(14)12-7-11(23(24)25)5-6-13(12)27-15/h1-7H,8H2
InChIKey
WQHDBNWCOSGSNN-UHFFFAOYSA-N
Compound name
7-nitro-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.0119 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.01918 183.8
[M+Na]+ 433.00112 196.3
[M-H]- 409.00462 187.0
[M+NH4]+ 428.04572 196.8
[M+K]+ 448.97506 185.1
[M+H-H2O]+ 393.00916 179.5
[M+HCOO]- 455.01010 194.1
[M+CH3COO]- 469.02575 212.5
[M+Na-2H]- 430.98657 188.6
[M]+ 410.01135 186.8
[M]- 410.01245 186.8
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

No patent data available for this compound.