CID 3024389

Brn 4603990

Structural Information

Molecular Formula
C19H21N7O3S
SMILES
CC1=CC=CC=C1NC(=S)NNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H21N7O3S/c1-12-6-4-5-7-14(12)20-19(30)23-21-17(27)11-26-24-18(22-25-26)13-8-9-15(28-2)16(10-13)29-3/h4-10H,11H2,1-3H3,(H,21,27)(H2,20,23,30)
InChIKey
KGSLMZUNIBMDAF-UHFFFAOYSA-N
Compound name
1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.14267 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14995 198.0
[M+Na]+ 450.13189 207.9
[M+NH4]+ 445.17649 201.6
[M+K]+ 466.10583 203.4
[M-H]- 426.13539 201.4
[M+Na-2H]- 448.11734 204.6
[M]+ 427.14212 200.3
[M]- 427.14322 200.3
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.