CID 5275032

2-[1-[2-(difluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C16H12F2N6O3S
SMILES
C1=CC=C(C(=C1)C(F)F)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H12F2N6O3S/c17-15(18)10-5-1-3-7-12(10)23-16(20-21-22-23)28-9-14(25)19-11-6-2-4-8-13(11)24(26)27/h1-8,15H,9H2,(H,19,25)
InChIKey
PQJUSGOBLGQOFW-UHFFFAOYSA-N
Compound name
2-[1-[2-(difluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.06598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07326 182.9
[M+Na]+ 429.05520 189.1
[M-H]- 405.05870 186.0
[M+NH4]+ 424.09980 188.7
[M+K]+ 445.02914 178.9
[M+H-H2O]+ 389.06324 174.9
[M+HCOO]- 451.06418 196.8
[M+CH3COO]- 465.07983 215.3
[M+Na-2H]- 427.04065 185.9
[M]+ 406.06543 180.9
[M]- 406.06653 180.9
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.