CID 209837

20567-03-7

Structural Information

Molecular Formula
C16H18N8O3S
SMILES
C1=CC(=CC=C1NC(=O)N=C(N)N)S(=O)C2=CC=C(C=C2)NC(=O)N=C(N)N
InChI
InChI=1S/C16H18N8O3S/c17-13(18)23-15(25)21-9-1-5-11(6-2-9)28(27)12-7-3-10(4-8-12)22-16(26)24-14(19)20/h1-8H,(H5,17,18,21,23,25)(H5,19,20,22,24,26)
InChIKey
JCSKTRVSKUQWPK-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-[4-[4-(diaminomethylidenecarbamoylamino)phenyl]sulfinylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.12225 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12953 189.3
[M+Na]+ 425.11147 190.4
[M-H]- 401.11497 195.9
[M+NH4]+ 420.15607 197.3
[M+K]+ 441.08541 188.4
[M+H-H2O]+ 385.11951 178.3
[M+HCOO]- 447.12045 211.7
[M+CH3COO]- 461.13610 242.6
[M+Na-2H]- 423.09692 189.1
[M]+ 402.12170 183.2
[M]- 402.12280 183.2
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.