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 204.8
[M+Na]+ 515.06234 209.2
[M-H]- 491.06584 210.7
[M+NH4]+ 510.10694 207.6
[M+K]+ 531.03628 199.8
[M+H-H2O]+ 475.07038 198.7
[M+HCOO]- 537.07132 217.7
[M+CH3COO]- 551.08697 233.3
[M+Na-2H]- 513.04779 209.1
[M]+ 492.07257 208.1
[M]- 492.07367 208.1
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.