CID 3018664

1-chloro-4-isopropyl-3-nitrobenzene

Structural Information

Molecular Formula
C9H10ClNO2
SMILES
CC(C)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H10ClNO2/c1-6(2)8-4-3-7(10)5-9(8)11(12)13/h3-6H,1-2H3
InChIKey
AOTRFBGCYAXAPY-UHFFFAOYSA-N
Compound name
4-chloro-2-nitro-1-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

199.04001 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.047286 139.6
[M+Na]+ 222.029228 148.0
[M-H]- 198.032734 143.4
[M+NH4]+ 217.073833 159.2
[M+K]+ 238.003168 141.1
[M+H-H2O]+ 182.037270 139.9
[M+HCOO]- 244.038211 159.8
[M+CH3COO]- 258.053861 179.6
[M+Na-2H]- 220.014676 145.3
[M]+ 199.03946142 140.6
[M]- 199.04055858 140.6
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