CID 135770289

100098-14-4

Structural Information

Molecular Formula
C12H18N6OS
SMILES
C/C(=N\NC(=S)N)/C(=NC1=CC=C(C=C1)N(C)C)NO
InChI
InChI=1S/C12H18N6OS/c1-8(15-16-12(13)20)11(17-19)14-9-4-6-10(7-5-9)18(2)3/h4-7,19H,1-3H3,(H,14,17)(H3,13,16,20)/b15-8+
InChIKey
NCEPQQFDGILDCJ-OVCLIPMQSA-N
Compound name
[(E)-[1-[4-(dimethylamino)phenyl]imino-1-(hydroxyamino)propan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.12628 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13356 168.4
[M+Na]+ 317.11550 170.8
[M-H]- 293.11900 173.5
[M+NH4]+ 312.16010 182.8
[M+K]+ 333.08944 169.3
[M+H-H2O]+ 277.12354 158.9
[M+HCOO]- 339.12448 190.9
[M+CH3COO]- 353.14013 220.7
[M+Na-2H]- 315.10095 169.3
[M]+ 294.12573 166.2
[M]- 294.12683 166.2
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.