CID 30189

20567-00-4

Structural Information

Molecular Formula
C14H14N6O2S
SMILES
C1=CC(=CC=C1N=C(N)N=C(N)N)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H14N6O2S/c15-13(16)19-14(17)18-9-1-5-11(6-2-9)23-12-7-3-10(4-8-12)20(21)22/h1-8H,(H6,15,16,17,18,19)
InChIKey
YJLCCMGIGCFTKQ-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-2-[4-(4-nitrophenyl)sulfanylphenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0899 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09718 167.3
[M+Na]+ 353.07912 170.2
[M-H]- 329.08262 174.5
[M+NH4]+ 348.12372 178.9
[M+K]+ 369.05306 162.0
[M+H-H2O]+ 313.08716 161.8
[M+HCOO]- 375.08810 191.1
[M+CH3COO]- 389.10375 215.1
[M+Na-2H]- 351.06457 171.5
[M]+ 330.08935 161.6
[M]- 330.09045 161.6
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.