CID 87925

19077-97-5

Structural Information

Molecular Formula

C₉H₁₂N₄O₃S

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N=C(N)N

InChI

InChI=1S/C9H12N4O3S/c1-6(14)12-7-2-4-8(5-3-7)17(15,16)13-9(10)11/h2-5H,1H3,(H,12,14)(H4,10,11,13)

InChIKey

BDTLWPHLHNDHRC-UHFFFAOYSA-N

Compound name

N-[4-(diaminomethylideneamino)sulfonylphenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 32
Patents: 256.06302 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	257.070296	153.6
[M+Na]+	279.052238	159.3
[M-H]-	255.055744	157.5
[M+NH4]+	274.096843	169.3
[M+K]+	295.026178	156.7
[M+H-H2O]+	239.060280	146.0
[M+HCOO]-	301.061221	174.3
[M+CH3COO]-	315.076871	201.6
[M+Na-2H]-	277.037686	156.7
[M]+	256.06247142	152.0
[M]-	256.06356858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe