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 182.8
[M+Na]+ 383.12606 186.8
[M-H]- 359.12956 189.3
[M+NH4]+ 378.17066 193.7
[M+K]+ 399.10000 183.3
[M+H-H2O]+ 343.13410 173.1
[M+HCOO]- 405.13504 203.9
[M+CH3COO]- 419.15069 232.8
[M+Na-2H]- 381.11151 182.0
[M]+ 360.13629 180.3
[M]- 360.13739 180.3
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.