CID 11820955

4-nitro-benzoic acid (amino-methylsulfanyl-methylene)-hydrazide

Structural Information

Molecular Formula
C9H10N4O3S
SMILES
CS/C(=N/NC(=O)C1=CC=C(C=C1)[N+](=O)[O-])/N
InChI
InChI=1S/C9H10N4O3S/c1-17-9(10)12-11-8(14)6-2-4-7(5-3-6)13(15)16/h2-5H,1H3,(H2,10,12)(H,11,14)
InChIKey
GFUYRSSRWMIDRY-UHFFFAOYSA-N
Compound name
methyl N'-[(4-nitrobenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.04736 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05464 150.3
[M+Na]+ 277.03658 154.6
[M-H]- 253.04008 154.5
[M+NH4]+ 272.08118 165.8
[M+K]+ 293.01052 148.2
[M+H-H2O]+ 237.04462 146.9
[M+HCOO]- 299.04556 172.5
[M+CH3COO]- 313.06121 193.6
[M+Na-2H]- 275.02203 154.6
[M]+ 254.04681 147.7
[M]- 254.04791 147.7
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

No patent data available for this compound.