CID 2761078

2-(bromomethyl)-1-chloro-5-(methylsulfonyl)-3-nitrobenzene

Structural Information

Molecular Formula
C8H7BrClNO4S
SMILES
CS(=O)(=O)C1=CC(=C(C(=C1)Cl)CBr)[N+](=O)[O-]
InChI
InChI=1S/C8H7BrClNO4S/c1-16(14,15)5-2-7(10)6(4-9)8(3-5)11(12)13/h2-3H,4H2,1H3
InChIKey
UBUZHYMVSMTCNE-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1-chloro-5-methylsulfonyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.89676 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.90404 149.2
[M+Na]+ 349.88598 162.5
[M-H]- 325.88948 156.5
[M+NH4]+ 344.93058 168.1
[M+K]+ 365.85992 145.4
[M+H-H2O]+ 309.89402 154.6
[M+HCOO]- 371.89496 162.5
[M+CH3COO]- 385.91061 192.9
[M+Na-2H]- 347.87143 156.5
[M]+ 326.89621 172.0
[M]- 326.89731 172.0
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.