CID 77738

2-chloro-5-methyl-4-nitrophenol

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])Cl)O
InChI
InChI=1S/C7H6ClNO3/c1-4-2-7(10)5(8)3-6(4)9(11)12/h2-3,10H,1H3
InChIKey
VCVRNVYZNFWSOU-UHFFFAOYSA-N
Compound name
2-chloro-5-methyl-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

187.00362 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.01090 132.8
[M+Na]+ 209.99284 142.7
[M-H]- 185.99634 135.9
[M+NH4]+ 205.03744 152.5
[M+K]+ 225.96678 135.5
[M+H-H2O]+ 170.00088 133.8
[M+HCOO]- 232.00182 153.4
[M+CH3COO]- 246.01747 173.1
[M+Na-2H]- 207.97829 139.8
[M]+ 187.00307 133.7
[M]- 187.00417 133.7
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