CID 12194602

63777-70-8

Structural Information

Molecular Formula
C7H6ClN3
SMILES
C1=CC=C(C(=C1)CN=[N+]=[N-])Cl
InChI
InChI=1S/C7H6ClN3/c8-7-4-2-1-3-6(7)5-10-11-9/h1-4H,5H2
InChIKey
BOSNISRGGXSMHE-UHFFFAOYSA-N
Compound name
1-(azidomethyl)-2-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

167.02502 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe