CID 5275060

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

Structural Information

Molecular Formula
C17H15BrN6O3S
SMILES
CC1=CC(=CC(=C1N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])C)Br
InChI
InChI=1S/C17H15BrN6O3S/c1-10-7-12(18)8-11(2)16(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
LQWHVJOHHIUJAH-UHFFFAOYSA-N
Compound name
2-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.01096 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.01824 184.6
[M+Na]+ 485.00018 195.0
[M-H]- 461.00368 193.2
[M+NH4]+ 480.04478 193.4
[M+K]+ 500.97412 177.5
[M+H-H2O]+ 445.00822 185.0
[M+HCOO]- 507.00916 199.4
[M+CH3COO]- 521.02481 222.1
[M+Na-2H]- 482.98563 189.5
[M]+ 462.01041 205.1
[M]- 462.01151 205.1
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.