CID 5744341

Brn 4620543

Structural Information

Molecular Formula
C18H17ClN8O5S
SMILES
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)NNC(=S)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)OC
InChI
InChI=1S/C18H17ClN8O5S/c1-31-14-6-3-10(7-15(14)32-2)17-22-25-26(24-17)9-16(28)21-23-18(33)20-13-5-4-11(27(29)30)8-12(13)19/h3-8H,9H2,1-2H3,(H,21,28)(H2,20,23,33)
InChIKey
FXNREGLBYOPUNF-UHFFFAOYSA-N
Compound name
1-(2-chloro-4-nitrophenyl)-3-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.07312 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.08040 203.0
[M+Na]+ 515.06234 213.3
[M+NH4]+ 510.10694 205.6
[M+K]+ 531.03628 212.2
[M-H]- 491.06584 206.9
[M+Na-2H]- 513.04779 208.9
[M]+ 492.07257 205.5
[M]- 492.07367 205.5
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.