CID 5745474

Urea, n-(aminoiminomethyl)-n'-(4-((4-((chloromethyl)sulfonyl)-2-nitrophenyl)amino)phenyl)-, monohydrochloride

Structural Information

Molecular Formula
C15H15ClN6O5S
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])NC(=O)N=C(N)N
InChI
InChI=1S/C15H15ClN6O5S/c16-8-28(26,27)11-5-6-12(13(7-11)22(24)25)19-9-1-3-10(4-2-9)20-15(23)21-14(17)18/h1-7,19H,8H2,(H5,17,18,20,21,23)
InChIKey
KKIIUCLMRARLDS-UHFFFAOYSA-N
Compound name
1-[4-[4-(chloromethylsulfonyl)-2-nitroanilino]phenyl]-3-(diaminomethylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.05133 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05861 188.5
[M+Na]+ 449.04055 191.2
[M-H]- 425.04405 194.8
[M+NH4]+ 444.08515 196.4
[M+K]+ 465.01449 182.6
[M+H-H2O]+ 409.04859 184.5
[M+HCOO]- 471.04953 206.0
[M+CH3COO]- 485.06518 226.4
[M+Na-2H]- 447.02600 194.1
[M]+ 426.05078 186.9
[M]- 426.05188 186.9
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.