CID 3954775

63712-45-8

Structural Information

Molecular Formula
C13H10ClN5O5
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10ClN5O5/c14-8-2-1-3-9(6-8)15-13(20)17-16-11-5-4-10(18(21)22)7-12(11)19(23)24/h1-7,16H,(H2,15,17,20)
InChIKey
WDRAJMWNLHQKIM-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.03705 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04433 173.1
[M+Na]+ 374.02627 175.9
[M-H]- 350.02977 178.8
[M+NH4]+ 369.07087 182.9
[M+K]+ 390.00021 164.5
[M+H-H2O]+ 334.03431 173.9
[M+HCOO]- 396.03525 196.2
[M+CH3COO]- 410.05090 204.5
[M+Na-2H]- 372.01172 181.4
[M]+ 351.03650 170.0
[M]- 351.03760 170.0
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

No patent data available for this compound.