CID 3044232

Brn 3074628

Structural Information

Molecular Formula
C16H20N6O2S
SMILES
COC1=C(C=C(C(=C1)N)SC2=CC=C(C=C2)N(C(=N)N)C(=N)N)OC
InChI
InChI=1S/C16H20N6O2S/c1-23-12-7-11(17)14(8-13(12)24-2)25-10-5-3-9(4-6-10)22(15(18)19)16(20)21/h3-8H,17H2,1-2H3,(H3,18,19)(H3,20,21)
InChIKey
RBESNAAXESHZTD-UHFFFAOYSA-N
Compound name
1-[4-(2-amino-4,5-dimethoxyphenyl)sulfanylphenyl]-1-carbamimidoylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.13684 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14412 183.4
[M+Na]+ 383.12606 189.4
[M+NH4]+ 378.17066 188.4
[M+K]+ 399.10000 184.5
[M-H]- 359.12956 188.7
[M+Na-2H]- 381.11151 188.4
[M]+ 360.13629 185.5
[M]- 360.13739 185.5
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.