CID 91933

4-chloro-3-nitrobenzyl alcohol

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
C1=CC(=C(C=C1CO)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
InChIKey
QLLRQJDSYJIXTN-UHFFFAOYSA-N
Compound name
(4-chloro-3-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

187.00362 Da
Monoisotopic Mass

1.5
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

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