CID 2770504

Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide

Structural Information

Molecular Formula
C10H12N2O2S
SMILES
COC(=O)C1=CC=C(C=C1)CSC(=N)N
InChI
InChI=1S/C10H12N2O2S/c1-14-9(13)8-4-2-7(3-5-8)6-15-10(11)12/h2-5H,6H2,1H3,(H3,11,12)
InChIKey
DJGDEDOXUYXGOB-UHFFFAOYSA-N
Compound name
methyl 4-(carbamimidoylsulfanylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06195 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06923 148.8
[M+Na]+ 247.05117 155.0
[M-H]- 223.05467 152.0
[M+NH4]+ 242.09577 166.6
[M+K]+ 263.02511 151.9
[M+H-H2O]+ 207.05921 142.0
[M+HCOO]- 269.06015 167.7
[M+CH3COO]- 283.07580 191.2
[M+Na-2H]- 245.03662 150.0
[M]+ 224.06140 149.0
[M]- 224.06250 149.0
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.