CID 5275066

2-[1-(2-chloro-4,6-dimethyl-phenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C17H15ClN6O3S
SMILES
CC1=CC(=C(C(=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])C
InChI
InChI=1S/C17H15ClN6O3S/c1-10-7-11(2)16(12(18)8-10)23-17(20-21-22-23)28-9-15(25)19-13-5-3-4-6-14(13)24(26)27/h3-8H,9H2,1-2H3,(H,19,25)
InChIKey
DRBPDWGBNWPWST-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.0615 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06878 193.1
[M+Na]+ 441.05072 200.9
[M-H]- 417.05422 199.0
[M+NH4]+ 436.09532 199.9
[M+K]+ 457.02466 190.0
[M+H-H2O]+ 401.05876 187.5
[M+HCOO]- 463.05970 204.8
[M+CH3COO]- 477.07535 218.1
[M+Na-2H]- 439.03617 195.2
[M]+ 418.06095 196.4
[M]- 418.06205 196.4
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.