CID 5275063

2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C19H21N7O3S
SMILES
CCN(CC)C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C19H21N7O3S/c1-3-24(4-2)14-9-11-15(12-10-14)25-19(21-22-23-25)30-13-18(27)20-16-7-5-6-8-17(16)26(28)29/h5-12H,3-4,13H2,1-2H3,(H,20,27)
InChIKey
OGIVTJHMJOOLAY-UHFFFAOYSA-N
Compound name
2-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.14267 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14995 195.2
[M+Na]+ 450.13189 199.4
[M-H]- 426.13539 201.8
[M+NH4]+ 445.17649 200.6
[M+K]+ 466.10583 190.4
[M+H-H2O]+ 410.13993 187.9
[M+HCOO]- 472.14087 212.5
[M+CH3COO]- 486.15652 226.1
[M+Na-2H]- 448.11734 199.2
[M]+ 427.14212 196.9
[M]- 427.14322 196.9
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.