CID 5275024

Schembl6277594

Structural Information

Molecular Formula
C21H19N7O3S
SMILES
CN(C)C1=CC=C(C2=CC=CC=C21)N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H19N7O3S/c1-26(2)17-11-12-18(15-8-4-3-7-14(15)17)27-21(23-24-25-27)32-13-20(29)22-16-9-5-6-10-19(16)28(30)31/h3-12H,13H2,1-2H3,(H,22,29)
InChIKey
FCXRMWPHQMPXKU-UHFFFAOYSA-N
Compound name
2-[1-[4-(dimethylamino)naphthalen-1-yl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

449.127 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.13428 199.4
[M+Na]+ 472.11622 205.4
[M-H]- 448.11972 207.3
[M+NH4]+ 467.16082 204.8
[M+K]+ 488.09016 195.5
[M+H-H2O]+ 432.12426 192.2
[M+HCOO]- 494.12520 216.9
[M+CH3COO]- 508.14085 230.7
[M+Na-2H]- 470.10167 206.0
[M]+ 449.12645 202.4
[M]- 449.12755 202.4
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

patents stripe