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]+ 168.03230 132.5
[M+Na]+ 190.01424 140.7
[M-H]- 166.01774 138.5
[M+NH4]+ 185.05884 153.9
[M+K]+ 205.98818 133.4
[M+H-H2O]+ 150.02228 131.5
[M+HCOO]- 212.02322 159.7
[M+CH3COO]- 226.03887 180.5
[M+Na-2H]- 187.99969 143.3
[M]+ 167.02447 132.1
[M]- 167.02557 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