CID 46394

64037-21-4

Structural Information

Molecular Formula
C12H16ClN3O
SMILES
CN(C)CCCNC1=NC2=C(O1)C=CC(=C2)Cl
InChI
InChI=1S/C12H16ClN3O/c1-16(2)7-3-6-14-12-15-10-8-9(13)4-5-11(10)17-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKey
UPXNTQIUGPERQJ-UHFFFAOYSA-N
Compound name
N-(5-chloro-1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.09819 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10547 157.5
[M+Na]+ 276.08741 167.0
[M-H]- 252.09091 163.0
[M+NH4]+ 271.13201 176.2
[M+K]+ 292.06135 164.2
[M+H-H2O]+ 236.09545 150.5
[M+HCOO]- 298.09639 178.9
[M+CH3COO]- 312.11204 201.3
[M+Na-2H]- 274.07286 164.3
[M]+ 253.09764 164.5
[M]- 253.09874 164.5
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.