CID 5275141

1-[2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylethyl]-3-(2-nitrophenyl)urea

Structural Information

Molecular Formula
C20H17N7O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCNC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H17N7O3S/c28-19(22-16-9-3-4-10-18(16)27(29)30)21-12-13-31-20-23-24-25-26(20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2,(H2,21,22,28)
InChIKey
BBPXHRCUMOLTIB-UHFFFAOYSA-N
Compound name
1-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-3-(2-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.11136 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.11864 192.2
[M+Na]+ 458.10058 197.9
[M-H]- 434.10408 198.6
[M+NH4]+ 453.14518 197.4
[M+K]+ 474.07452 186.8
[M+H-H2O]+ 418.10862 185.2
[M+HCOO]- 480.10956 209.7
[M+CH3COO]- 494.12521 223.0
[M+Na-2H]- 456.08603 200.7
[M]+ 435.11081 193.2
[M]- 435.11191 193.2
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.