CID 85592576

1-azido-3-(chloromethyl)benzene

Structural Information

Molecular Formula
C7H6ClN3
SMILES
C1=CC(=CC(=C1)N=[N+]=[N-])CCl
InChI
InChI=1S/C7H6ClN3/c8-5-6-2-1-3-7(4-6)10-11-9/h1-4H,5H2
InChIKey
MEKGMXNGHRHHAS-UHFFFAOYSA-N
Compound name
1-azido-3-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

167.02502 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.032296 132.5
[M+Na]+ 190.014238 140.7
[M-H]- 166.017744 138.5
[M+NH4]+ 185.058843 153.9
[M+K]+ 205.988178 133.4
[M+H-H2O]+ 150.022280 131.5
[M+HCOO]- 212.023221 159.7
[M+CH3COO]- 226.038871 180.5
[M+Na-2H]- 187.999686 143.3
[M]+ 167.02447142 132.1
[M]- 167.02556858 132.1
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

patents stripe