CID 76305

2-(chloromethyl)-4-nitrophenol

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])CCl)O
InChI
InChI=1S/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
InChIKey
PJNPZIYGODMAQE-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

154
Patents

187.00362 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.01090 133.5
[M+Na]+ 209.99284 142.4
[M-H]- 185.99634 136.2
[M+NH4]+ 205.03744 152.9
[M+K]+ 225.96678 135.2
[M+H-H2O]+ 170.00088 134.1
[M+HCOO]- 232.00182 154.1
[M+CH3COO]- 246.01747 171.9
[M+Na-2H]- 207.97829 141.1
[M]+ 187.00307 134.0
[M]- 187.00417 134.0
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