CID 5744340

Brn 4615640

Structural Information

Molecular Formula
C18H18N8O5S
SMILES
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)NNC(=S)NC3=CC(=CC=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C18H18N8O5S/c1-30-14-7-6-11(8-15(14)31-2)17-21-24-25(23-17)10-16(27)20-22-18(32)19-12-4-3-5-13(9-12)26(28)29/h3-9H,10H2,1-2H3,(H,20,27)(H2,19,22,32)
InChIKey
MUIAIJZVJXFWBP-UHFFFAOYSA-N
Compound name
1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(3-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1121 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11938 197.1
[M+Na]+ 481.10132 200.7
[M-H]- 457.10482 203.0
[M+NH4]+ 476.14592 200.2
[M+K]+ 497.07526 192.0
[M+H-H2O]+ 441.10936 190.2
[M+HCOO]- 503.11030 214.7
[M+CH3COO]- 517.12595 228.7
[M+Na-2H]- 479.08677 202.8
[M]+ 458.11155 197.9
[M]- 458.11265 197.9
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.