CID 3000663

1-[2-(3-acetyl-2-hydroxy-6-methoxy-phenyl)-cyclopropyl]-3-(5-cyano-pyridin-2-yl)-thiourea

Structural Information

Molecular Formula
C19H18N4O3S
SMILES
CC(=O)C1=C(C(=C(C=C1)OC)[C@H]2C[C@H]2NC(=S)NC3=NC=C(C=C3)C#N)O
InChI
InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1
InChIKey
FSRLCMRWYUJTNT-UONOGXRCSA-N
Compound name
1-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-3-(5-cyanopyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.10995 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11723 187.3
[M+Na]+ 405.09917 200.8
[M-H]- 381.10267 195.2
[M+NH4]+ 400.14377 193.5
[M+K]+ 421.07311 191.5
[M+H-H2O]+ 365.10721 175.6
[M+HCOO]- 427.10815 201.9
[M+CH3COO]- 441.12380 231.0
[M+Na-2H]- 403.08462 187.5
[M]+ 382.10940 188.0
[M]- 382.11050 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.