CID 49849

Dl-1-(3-(2-bromo-p-toluidino)-2-hydroxypropyl)guanidine hemisulfate

Structural Information

Molecular Formula
C11H17BrN4O
SMILES
CC1=CC(=C(C=C1)NCC(CN=C(N)N)O)Br
InChI
InChI=1S/C11H17BrN4O/c1-7-2-3-10(9(12)4-7)15-5-8(17)6-16-11(13)14/h2-4,8,15,17H,5-6H2,1H3,(H4,13,14,16)
InChIKey
YURPIHSKYCLLHR-UHFFFAOYSA-N
Compound name
2-[3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.05856 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.06584 161.2
[M+Na]+ 323.04778 168.3
[M-H]- 299.05128 165.8
[M+NH4]+ 318.09238 177.9
[M+K]+ 339.02172 156.0
[M+H-H2O]+ 283.05582 157.4
[M+HCOO]- 345.05676 182.9
[M+CH3COO]- 359.07241 209.8
[M+Na-2H]- 321.03323 163.9
[M]+ 300.05801 174.9
[M]- 300.05911 174.9
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.