CID 3044220

Brn 3065913

Structural Information

Molecular Formula
C9H11ClN4O3S
SMILES
C1=CC(=CC=C1NC(=O)N=C(N)N)S(=O)(=O)CCl
InChI
InChI=1S/C9H11ClN4O3S/c10-5-18(16,17)7-3-1-6(2-4-7)13-9(15)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14,15)
InChIKey
PTMSOEQRBCSINN-UHFFFAOYSA-N
Compound name
1-[4-(chloromethylsulfonyl)phenyl]-3-(diaminomethylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.02405 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.03133 160.8
[M+Na]+ 313.01327 167.3
[M-H]- 289.01677 165.0
[M+NH4]+ 308.05787 176.3
[M+K]+ 328.98721 163.0
[M+H-H2O]+ 273.02131 154.6
[M+HCOO]- 335.02225 177.3
[M+CH3COO]- 349.03790 204.7
[M+Na-2H]- 310.99872 163.5
[M]+ 290.02350 161.3
[M]- 290.02460 161.3
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.