CID 5275056

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

Structural Information

Molecular Formula
C16H13ClN6O4S
SMILES
COC1=C(C=C(C=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H13ClN6O4S/c1-27-14-7-6-10(17)8-13(14)22-16(19-20-21-22)28-9-15(24)18-11-4-2-3-5-12(11)23(25)26/h2-8H,9H2,1H3,(H,18,24)
InChIKey
HQERMTRGRJFKFM-UHFFFAOYSA-N
Compound name
2-[1-(5-chloro-2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.04074 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.04802 190.1
[M+Na]+ 443.02996 197.1
[M-H]- 419.03346 195.7
[M+NH4]+ 438.07456 196.3
[M+K]+ 459.00390 187.1
[M+H-H2O]+ 403.03800 184.2
[M+HCOO]- 465.03894 202.3
[M+CH3COO]- 479.05459 216.2
[M+Na-2H]- 441.01541 193.7
[M]+ 420.04019 193.9
[M]- 420.04129 193.9
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.