CID 3086756

1-(5-(3,4-dimethoxyphenyl)tetrazol-2-ylacetyl)-4-(4-methoxyphenyl)thiosemicarbazide

Structural Information

Molecular Formula
C19H21N7O4S
SMILES
COC1=CC=C(C=C1)NC(=S)NNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H21N7O4S/c1-28-14-7-5-13(6-8-14)20-19(31)23-21-17(27)11-26-24-18(22-25-26)12-4-9-15(29-2)16(10-12)30-3/h4-10H,11H2,1-3H3,(H,21,27)(H2,20,23,31)
InChIKey
ALOQCBUDJNZJIR-UHFFFAOYSA-N
Compound name
1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.13757 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14485 200.6
[M+Na]+ 466.12679 206.8
[M-H]- 442.13029 206.5
[M+NH4]+ 461.17139 205.8
[M+K]+ 482.10073 202.1
[M+H-H2O]+ 426.13483 189.6
[M+HCOO]- 488.13577 217.5
[M+CH3COO]- 502.15142 233.2
[M+Na-2H]- 464.11224 201.9
[M]+ 443.13702 206.0
[M]- 443.13812 206.0
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.