CID 3024393

Brn 4606188

Structural Information

Molecular Formula
C18H18ClN7O3S
SMILES
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)NNC(=S)NC3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C18H18ClN7O3S/c1-28-14-8-3-11(9-15(14)29-2)17-22-25-26(24-17)10-16(27)21-23-18(30)20-13-6-4-12(19)5-7-13/h3-9H,10H2,1-2H3,(H,21,27)(H2,20,23,30)
InChIKey
MCLRSKQPGOQPMO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-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

447.08804 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09532 200.0
[M+Na]+ 470.07726 210.9
[M+NH4]+ 465.12186 204.0
[M+K]+ 486.05120 205.7
[M-H]- 446.08076 203.4
[M+Na-2H]- 468.06271 206.8
[M]+ 447.08749 202.8
[M]- 447.08859 202.8
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.