CID 57987549

2-azido-4-iodo-1-methylbenzene

Structural Information

Molecular Formula
C7H6IN3
SMILES
CC1=C(C=C(C=C1)I)N=[N+]=[N-]
InChI
InChI=1S/C7H6IN3/c1-5-2-3-6(8)4-7(5)10-11-9/h2-4H,1H3
InChIKey
BSGILPHDXMYMMB-UHFFFAOYSA-N
Compound name
2-azido-4-iodo-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

258.96063 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.96791 143.0
[M+Na]+ 281.94985 144.3
[M-H]- 257.95335 142.7
[M+NH4]+ 276.99445 159.5
[M+K]+ 297.92379 144.4
[M+H-H2O]+ 241.95789 137.3
[M+HCOO]- 303.95883 168.8
[M+CH3COO]- 317.97448 189.1
[M+Na-2H]- 279.93530 140.7
[M]+ 258.96008 138.5
[M]- 258.96118 138.5
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

patents stripe