CID 97006

28491-95-4

Structural Information

Molecular Formula
C8H9ClN2O2
SMILES
CCNC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H9ClN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3
InChIKey
PVIUZYZWJNQCIR-UHFFFAOYSA-N
Compound name
4-chloro-N-ethyl-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

200.03525 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.042526 139.5
[M+Na]+ 223.024468 147.5
[M-H]- 199.027974 143.2
[M+NH4]+ 218.069073 158.7
[M+K]+ 238.998408 140.3
[M+H-H2O]+ 183.032510 139.3
[M+HCOO]- 245.033451 161.9
[M+CH3COO]- 259.049101 180.4
[M+Na-2H]- 221.009916 147.1
[M]+ 200.03470142 140.0
[M]- 200.03579858 140.0
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