CID 5275146

2-[methyl-[[1-(1-naphthyl)tetrazol-5-yl]methyl]amino]-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C21H19N7O3
SMILES
CN(CC1=NN=NN1C2=CC=CC3=CC=CC=C32)CC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H19N7O3/c1-26(14-21(29)22-17-10-4-5-11-19(17)28(30)31)13-20-23-24-25-27(20)18-12-6-8-15-7-2-3-9-16(15)18/h2-12H,13-14H2,1H3,(H,22,29)
InChIKey
XARULYZYUANTNQ-UHFFFAOYSA-N
Compound name
2-[methyl-[(1-naphthalen-1-yltetrazol-5-yl)methyl]amino]-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.15494 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16222 192.4
[M+Na]+ 440.14416 197.0
[M-H]- 416.14766 199.9
[M+NH4]+ 435.18876 197.9
[M+K]+ 456.11810 188.0
[M+H-H2O]+ 400.15220 183.8
[M+HCOO]- 462.15314 214.5
[M+CH3COO]- 476.16879 226.2
[M+Na-2H]- 438.12961 201.2
[M]+ 417.15439 193.1
[M]- 417.15549 193.1
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.