CID 99246

14572-53-3

Structural Information

Molecular Formula
C11H11Cl3N2O4
SMILES
CCCCNC(=O)OC1=C(C(=C(C=C1Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H11Cl3N2O4/c1-2-3-4-15-11(17)20-10-7(13)5-6(12)8(14)9(10)16(18)19/h5H,2-4H2,1H3,(H,15,17)
InChIKey
GUAGVYQTSIEQQY-UHFFFAOYSA-N
Compound name
(3,4,6-trichloro-2-nitrophenyl) N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.97845 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.98573 171.5
[M+Na]+ 362.96767 179.4
[M-H]- 338.97117 173.3
[M+NH4]+ 358.01227 185.6
[M+K]+ 378.94161 170.9
[M+H-H2O]+ 322.97571 172.8
[M+HCOO]- 384.97665 181.9
[M+CH3COO]- 398.99230 203.8
[M+Na-2H]- 360.95312 173.2
[M]+ 339.97790 176.2
[M]- 339.97900 176.2
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