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 155.3
[M+Na]+ 276.08741 168.4
[M+NH4]+ 271.13201 164.0
[M+K]+ 292.06135 163.0
[M-H]- 252.09091 159.9
[M+Na-2H]- 274.07286 161.5
[M]+ 253.09764 158.7
[M]- 253.09874 158.7
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.