CID 3002183

6-chloro-4-cyclopropyl-4-propyl-1h-3,1-benzoxazine-2-thione

Structural Information

Molecular Formula
C14H16ClNOS
SMILES
CCCC1(C2=C(C=CC(=C2)Cl)NC(=S)O1)C3CC3
InChI
InChI=1S/C14H16ClNOS/c1-2-7-14(9-3-4-9)11-8-10(15)5-6-12(11)16-13(18)17-14/h5-6,8-9H,2-4,7H2,1H3,(H,16,18)
InChIKey
TXHRKOMUFZKYRU-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-propyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.06412 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07140 156.2
[M+Na]+ 304.05334 166.4
[M-H]- 280.05684 162.0
[M+NH4]+ 299.09794 168.8
[M+K]+ 320.02728 161.5
[M+H-H2O]+ 264.06138 150.4
[M+HCOO]- 326.06232 163.7
[M+CH3COO]- 340.07797 167.2
[M+Na-2H]- 302.03879 159.8
[M]+ 281.06357 160.5
[M]- 281.06467 160.5
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.