CID 9543473

1,4-bis-{[n-(1-imino-1-guanidino-methyl)]sulfanylmethyl}-3,6-dimethyl-benzene

Structural Information

Molecular Formula
C14H22N8S2
SMILES
CC1=CC(=C(C=C1CSC(=N)N=C(N)N)C)CSC(=N)N=C(N)N
InChI
InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
InChIKey
UQMGTQSCMRRWFV-UHFFFAOYSA-N
Compound name
[4-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-2,5-dimethylphenyl]methyl N-(diaminomethylidene)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

366.1409 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14818 181.6
[M+Na]+ 389.13012 183.2
[M-H]- 365.13362 184.0
[M+NH4]+ 384.17472 191.9
[M+K]+ 405.10406 177.4
[M+H-H2O]+ 349.13816 171.2
[M+HCOO]- 411.13910 196.3
[M+CH3COO]- 425.15475 238.1
[M+Na-2H]- 387.11557 178.5
[M]+ 366.14035 174.8
[M]- 366.14145 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe