CID 3024392

Brn 4609304

Structural Information

Molecular Formula
C20H23N7O4S
SMILES
CCOC1=CC=C(C=C1)NC(=S)NNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C20H23N7O4S/c1-4-31-15-8-6-14(7-9-15)21-20(32)24-22-18(28)12-27-25-19(23-26-27)13-5-10-16(29-2)17(11-13)30-3/h5-11H,4,12H2,1-3H3,(H,22,28)(H2,21,24,32)
InChIKey
OEYCFBCKOWTNRW-UHFFFAOYSA-N
Compound name
1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(4-ethoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.15323 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16051 204.5
[M+Na]+ 480.14245 210.2
[M-H]- 456.14595 210.2
[M+NH4]+ 475.18705 209.1
[M+K]+ 496.11639 205.3
[M+H-H2O]+ 440.15049 193.3
[M+HCOO]- 502.15143 221.1
[M+CH3COO]- 516.16708 236.0
[M+Na-2H]- 478.12790 205.4
[M]+ 457.15268 210.2
[M]- 457.15378 210.2
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.