CID 3024388

94771-94-5

Structural Information

Molecular Formula
C18H19N7O3S
SMILES
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)NNC(=S)NC3=CC=CC=C3)OC
InChI
InChI=1S/C18H19N7O3S/c1-27-14-9-8-12(10-15(14)28-2)17-21-24-25(23-17)11-16(26)20-22-18(29)19-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,26)(H2,19,22,29)
InChIKey
OXDSEFQDFWEXEU-UHFFFAOYSA-N
Compound name
1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.127 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13428 193.1
[M+Na]+ 436.11622 199.4
[M-H]- 412.11972 198.8
[M+NH4]+ 431.16082 199.4
[M+K]+ 452.09016 194.0
[M+H-H2O]+ 396.12426 182.2
[M+HCOO]- 458.12520 210.3
[M+CH3COO]- 472.14085 226.8
[M+Na-2H]- 434.10167 195.3
[M]+ 413.12645 196.5
[M]- 413.12755 196.5
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.