CID 5275057

2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C16H10ClF3N6O3S
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=NN=NN2C3=CC(=C(C=C3)Cl)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C16H10ClF3N6O3S/c17-11-6-5-9(7-10(11)16(18,19)20)25-15(22-23-24-25)30-8-14(27)21-12-3-1-2-4-13(12)26(28)29/h1-7H,8H2,(H,21,27)
InChIKey
JOFWPDIPRXGHIA-UHFFFAOYSA-N
Compound name
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.01758 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.02486 192.6
[M+Na]+ 481.00680 200.4
[M-H]- 457.01030 194.6
[M+NH4]+ 476.05140 197.5
[M+K]+ 496.98074 189.0
[M+H-H2O]+ 441.01484 184.7
[M+HCOO]- 503.01578 200.1
[M+CH3COO]- 517.03143 221.4
[M+Na-2H]- 478.99225 196.2
[M]+ 458.01703 191.9
[M]- 458.01813 191.9
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.