CID 3044219

Brn 3065914

Structural Information

Molecular Formula
C9H12ClN5O2S
SMILES
C1=CC(=CC=C1N(C(=N)N)C(=N)N)S(=O)(=O)CCl
InChI
InChI=1S/C9H12ClN5O2S/c10-5-18(16,17)7-3-1-6(2-4-7)15(8(11)12)9(13)14/h1-4H,5H2,(H3,11,12)(H3,13,14)
InChIKey
LNNZCHPSKOJMGT-UHFFFAOYSA-N
Compound name
1-carbamimidoyl-1-[4-(chloromethylsulfonyl)phenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.04 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04728 161.8
[M+Na]+ 312.02922 167.1
[M-H]- 288.03272 165.8
[M+NH4]+ 307.07382 176.7
[M+K]+ 328.00316 163.0
[M+H-H2O]+ 272.03726 155.3
[M+HCOO]- 334.03820 177.8
[M+CH3COO]- 348.05385 209.4
[M+Na-2H]- 310.01467 163.7
[M]+ 289.03945 159.6
[M]- 289.04055 159.6
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.