CID 3076096

Brn 4259302

Structural Information

Molecular Formula
C11H12ClN3O2S
SMILES
COC1=CC=C(C=C1)C2C(C(=O)N2NC(=S)N)Cl
InChI
InChI=1S/C11H12ClN3O2S/c1-17-7-4-2-6(3-5-7)9-8(12)10(16)15(9)14-11(13)18/h2-5,8-9H,1H3,(H3,13,14,18)
InChIKey
YMRZZAJAAXRRNB-UHFFFAOYSA-N
Compound name
[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.03387 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.04115 158.7
[M+Na]+ 308.02309 164.9
[M-H]- 284.02659 163.2
[M+NH4]+ 303.06769 167.2
[M+K]+ 323.99703 163.1
[M+H-H2O]+ 268.03113 145.5
[M+HCOO]- 330.03207 170.3
[M+CH3COO]- 344.04772 204.9
[M+Na-2H]- 306.00854 157.6
[M]+ 285.03332 168.8
[M]- 285.03442 168.8
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.