CID 3837233

Nsc637676

Structural Information

Molecular Formula
C17H14N6O5S
SMILES
CC1=C(SC(=N1)NC2=CC=CC=C2)C(=O)NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H14N6O5S/c1-10-15(29-17(18-10)19-11-5-3-2-4-6-11)16(24)21-20-13-8-7-12(22(25)26)9-14(13)23(27)28/h2-9,20H,1H3,(H,18,19)(H,21,24)
InChIKey
NBURCQUYRPUOQB-UHFFFAOYSA-N
Compound name
2-anilino-N'-(2,4-dinitrophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.07465 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08193 186.4
[M+Na]+ 437.06387 187.7
[M-H]- 413.06737 194.6
[M+NH4]+ 432.10847 193.3
[M+K]+ 453.03781 175.0
[M+H-H2O]+ 397.07191 184.5
[M+HCOO]- 459.07285 207.9
[M+CH3COO]- 473.08850 216.4
[M+Na-2H]- 435.04932 193.8
[M]+ 414.07410 182.1
[M]- 414.07520 182.1
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.